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Pyrimidine

Pyrimidine structure

CAS No:
289-95-2
Formula:
C4H4N2
Chemical Name:
Pyrimidine
Synonyms:
Pyrimidine;1,3-Diazabenzene;m-Diazine;1,3-Diazine;Metadiazine;Miazine;NSC 89305
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

Description

It appears as colorless crystalline or liquid.

Pyrimidine is an aromatic heterocyclic organic compound similar to pyridine. One of the three diazines (six-membered heterocyclics with two nitrogen atoms in the ring), it has the nitrogen atoms at positions 1 and 3 in the ring.:250 The other diazines are pyrazine (nitrogen atoms at the 1 and 4 positions) and pyridazine (nitrogen atoms at the 1 and 2 positions). In nucleic acids, three types of nucleobases are pyrimidine derivatives: cytosine (C), thymine (T), and uracil (U).

Solid

Pyrimidine is the parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions. It has a role as a Daphnia magna metabolite. It is a member of pyrimidines and a diazine.|Pyrimidine is one of two classes of heterocyclic nitrogenous bases found in the nucleic acids DNA and RNA: in DNA the pyrimidines are cytosine and thymine, in RNA uracil replaces thymine.

Pyrimidine Basic Attributes

Molecular Weight：

80.08800

Exact Mass：

80.09

EC Number：

206-026-0

UNII：

K8CXK5Q32L

NSC Number：

89305

DSSTox ID：

DTXSID1051228

NCI Thesaurus Code：

C789

HScode：

2933599090

Characteristics

PSA：

25.78000

XLogP3：

0.47660

Appearance：

Solid

Density：

1.016

Melting Point：

22 °C

Boiling Point：

123.8 °C

Flash Point：

31ºC

Refractive Index：

1.501-1.504

Water Solubility：

H2O: soluble :1000 mg/mL at 25 °C

Storage Conditions：

Flammables area

Vapor Pressure：

16.8mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 1993

wgk germany：

hazard class code：

R10

safety instructions：

S16-S23-S24/25

RTECS Number：

UV6263000

Stability/Shelf Life：

Stable, but air-sensitive and hygroscopic. Incompatible with acids, acid chlorides, acid anhydrides, strong oxidizing agents, carbon dioxide. Flammable.

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Hazard Statements：

H226

RIDADR：

UN 1993

Drug Information

MeSH Entry Terms：

pyrimidine

Pyrimidine Use and Manufacturing

Uses

Pyrimidine is used as building block in chemical synthesis.

Manufacturing Info：

Pyrimidine: ACTIVE

Analysis Methods

Name	Column Shape	Active Phase(℃)	Retention index	Temperature Control	Method	Comments	Reference
Kovats' RI, non-polar column, isothermal	Capillary	OV-101	744.	110.	isothermal	He; Phase thickness: 0.4 μm	Golovnya, R.V.Kuz'menko, T.E.Krikunova, N.I.The influence of alkyl substituents on the chromatographic indicator of self-association of N-containing heterocyclic compoundsRuss. Chem. Bull. (Engl. Transl.)2000, 49, 2, 321-324.
Kovats' RI, non-polar column, isothermal	Capillary	OV-101	744.	110.	isothermal	50. m/0.3 mm/0.4 μm, He	Zhuravleva, I.L.Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatographyRuss. Chem. Bull. (Engl. Transl.)2000, 49, 2, 325-328.
Kovats' RI, non-polar column, isothermal	Capillary	OV-101	744.	110.	isothermal	50. m/0.3 mm/0.4 μm, He	Golovnya, R.V.Kuz'menko, T.E.Zhuravleva, I.L.Gas chromatographic indicator of the ability of five- and six-membered heterocyclic nitrogen-containing compounds for self-association in pure liquidsRuss. Chem. Bull. (Engl. Transl.)1999, 48, 4, 726-729.
Kovats' RI, non-polar column, isothermal	Packed	OV-1	702.		custom temperature program	Gas Chrom Q; Column length: 1. m; Program: not specified	Yamaji, A.Kimura, S.Kawasaki, H.Yuki, H.Gas chromatographic analysis of pyrimidine and purine bases by retention indicesYakugaku Zasshi1978, 98, 1, 1536-1541.
Kovats' RI, non-polar column, isothermal	Packed	PEG-2000	1303.	150.	isothermal	He, Celite 545 (44-60 mesh); Column length: 3. m	Anderson, A.Jurel, S.Shymanska, M.Golender, L.Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phasesLatv. PSR Zinat. Akad. Vestis Kim. Ser.1973, 1, 51-63.

Computed Properties

Molecular Weight:80.09
XLogP3:-0.4
Hydrogen Bond Acceptor Count:2
Exact Mass:80.037448136
Monoisotopic Mass:80.037448136
Topological Polar Surface Area:25.8
Heavy Atom Count:6
Complexity:32.5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

90210-54-1

90210-57-4

245-46-5

90210-55-2

64660-82-8

23989-28-8

Material

1-Methylpiperazine

Ethanol

Ethylamine

Downstream Products

Acrylonitrile

Phenol

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