4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile

C12H10N4O2 — CID 91380344

IUPAC4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
SMILESCc1c(O)nc(Nc2ccc(C#N)cc2)[nH]c1=O
InChIInChI=1S/C12H10N4O2/c1-7-10(17)15-12(16-11(7)18)14-9-4-2-8(6-13)3-5-9/h2-5H,1H3,(H3,14,15,16,17,18)
InChIKeyXIUNNESJTCFRSB-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.40
Rot. Bonds2

About 4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile

4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile (PubChem CID 91380344) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
PubChem CID91380344
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
SMILESCc1c(O)nc(Nc2ccc(C#N)cc2)[nH]c1=O
InChIInChI=1S/C12H10N4O2/c1-7-10(17)15-12(16-11(7)18)14-9-4-2-8(6-13)3-5-9/h2-5H,1H3,(H3,14,15,16,17,18)
InChIKeyXIUNNESJTCFRSB-UHFFFAOYSA-N
XLogP1.40
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile
CID 71316163
4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile
CID 135423302
4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
CID 136740955
4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
CID 59762633
4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile
CID 135519413
4-hydroxy-5-methyl-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
CID 788084
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
2-[2-(4-ethoxyanilino)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetonitrile
CID 135727303
2-(4-methoxyanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135422401
4-(1H-benzimidazol-2-ylamino)benzonitrile;methylcyclohexane
CID 144901645
4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile
CID 94672614
N-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide
CID 142008210

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile (CID 91380344) is 4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile is Cc1c(O)nc(Nc2ccc(C#N)cc2)[nH]c1=O.
What is the InChIKey of 4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
The InChIKey is XIUNNESJTCFRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-7-10(17)15-12(16-11(7)18)14-9-4-2-8(6-13)3-5-9/h2-5H,1H3,(H3,14,15,16,17,18).
What are the key properties of 4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile has a molecular weight of 242.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 91380344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).