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

C12H10N4O — CID 136740955

IUPAC4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
SMILESCc1cc(=O)[nH]c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C12H10N4O/c1-8-6-11(17)16-12(14-8)15-10-4-2-9(7-13)3-5-10/h2-6H,1H3,(H2,14,15,16,17)
InChIKeyGTKCBEZUNTXYTB-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.69
Rot. Bonds2

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

4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile (PubChem CID 136740955) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
PubChem CID136740955
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
SMILESCc1cc(=O)[nH]c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C12H10N4O/c1-8-6-11(17)16-12(14-8)15-10-4-2-9(7-13)3-5-10/h2-6H,1H3,(H2,14,15,16,17)
InChIKeyGTKCBEZUNTXYTB-UHFFFAOYSA-N
XLogP1.69
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile
CID 71316163
2-(4-ethoxyanilino)-4-methyl-1H-pyrimidin-6-one
CID 135645208
4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
CID 91380344
4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
CID 59762633
4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile
CID 135423302
2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one
CID 135764106
4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile
CID 135519413
4-methyl-2-(pyrimidin-2-ylamino)-1H-pyrimidin-6-one
CID 137003975
2-(2,4-difluoroanilino)-4-methyl-1H-pyrimidin-6-one
CID 136779284
N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)nitrous amide
CID 137229327
2-(ethylamino)-4-methyl-1H-pyrimidin-6-one
CID 135840406
3-[(E)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethenyl]benzonitrile
CID 135767237

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile (CID 136740955) is 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile is Cc1cc(=O)[nH]c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
The InChIKey is GTKCBEZUNTXYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c1-8-6-11(17)16-12(14-8)15-10-4-2-9(7-13)3-5-10/h2-6H,1H3,(H2,14,15,16,17).
What are the key properties of 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile has a molecular weight of 226.24 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 136740955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).