Pyrimidine
Basic information
- CAS
25247-63-6- Standard SMILES
c1cncnc1- InChIKey
CZPWVGJYEJSRLH-UHFFFAOYSA-N- Molecular formula
- C4H4N2
- Average molar mass
- 80.09 g/mol
- Monoisotopic mass
- 80.03744813
Overview
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 diazine and a member of pyrimidines.
Names & identifiers
- Preferred name
- Pyrimidine
- IUPAC
- pyrimidine
- English name
- pyrimidine
- Molecular formula
- C4H4N2
- Molecular weight
- 80.09
Names & synonyms
PYRIMIDINE289-95-21,3-DiazineMetadiazinem-DiazineMiazinePyrimidine base1,3-DiazinK8CXK5Q32LNSC-89305DTXSID1051228CHEBI:16898
Show more names
RefChem:6186DTXCID4029850206-026-01,3-DiazabenzeneMFCD00006059pyrimidine phase INSC89305pyrimidine phase II
Database identifiers
- CAS
25247-63-6、289-95-2- PubChem CID
- 9260
- DTXSID
DTXSID1051228- ChEMBL
CHEMBL15562- ChEBI
CHEBI:16898- UNII
- K8CXK5Q32L
- EC Number
- 206-026-0
- Nikkaji
- J2.568B
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 32.5
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Pyrimidines
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP
-0.40
-0.34
Solubility1000 mg/mL at 25 °C
Melting Point22 °C
Vapor Pressure12.9 [mmHg]
Physical Description
Liquid
Liquid or solid with a penetrating odor; mp = 20-22 deg C; [Merck Index] Clear, slightly brownish-yellow liquid; Hygroscopic; mp = 19 deg C; [Aldrich MSDS]
Solid
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H226 (98.3%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 60 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Pyrimidine is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyrimidine are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 13-11-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/11327
Hazards SummaryFlammable; May cause irritation; [Aldrich MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (98.3%)
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 22,928 lb
Industry UsesIntermediate
General Manufacturing Information
Cyclic Crude and Intermediate Manufacturing
Pyrimidine: ACTIVE
Additional notes
DefinitionChEBI: 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.
Related reactions
130 records
Compound notes
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