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Pyrimidine

CAT: 0127-OR33655-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR33655-01Size:5 g
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CAS Number
289-95-2
Synonyms
1,3-Diazine
MDL Number
MFCD00006059
Purity
99%
Smiles
C1cncnc1

Chemical Information

Pyrimidine

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.

CAS Number289-95-2
PubChem CID9260
IUPAC Namepyrimidine
Molecular FormulaC4H4N2
Molecular Weight80.09
XLogP-0.4
Topological Polar Surface Area25.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count6
Formal Charge0
Complexity32
SMILES
C1=CN=CN=C1
InChI
InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
InChIKey
CZPWVGJYEJSRLH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pyrimidine
CAS: 289-95-2
CID: 9260
Formula: C4H4N2
MW: 80.09
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight80.09
XLogP3-0.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass80.037448136
Monoisotopic Mass80.037448136
Topological Polar Surface Area25.8 Ų
Heavy Atom Count6
Formal Charge0
Complexity32.5
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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