4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile

C12H9N3O — CID 13306025

IUPAC4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
SMILESCc1ncn(-c2ccccc2)c(=O)c1C#N
InChIInChI=1S/C12H9N3O/c1-9-11(7-13)12(16)15(8-14-9)10-5-3-2-4-6-10/h2-6,8H,1H3
InChIKeyNFFQQFGPMQCOSE-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.41
Rot. Bonds1

About 4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile

4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile (PubChem CID 13306025) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
PubChem CID13306025
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
SMILESCc1ncn(-c2ccccc2)c(=O)c1C#N
InChIInChI=1S/C12H9N3O/c1-9-11(7-13)12(16)15(8-14-9)10-5-3-2-4-6-10/h2-6,8H,1H3
InChIKeyNFFQQFGPMQCOSE-UHFFFAOYSA-N
XLogP1.41
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile (CID 13306025) is 4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile is Cc1ncn(-c2ccccc2)c(=O)c1C#N.
What is the InChIKey of 4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile?
The InChIKey is NFFQQFGPMQCOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c1-9-11(7-13)12(16)15(8-14-9)10-5-3-2-4-6-10/h2-6,8H,1H3.
What are the key properties of 4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile?
4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile has a molecular weight of 211.22 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 13306025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).