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

C12H10N4O — CID 59762633

IUPAC4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)[nH]c1=O
InChIInChI=1S/C12H10N4O/c1-8-7-14-12(16-11(8)17)15-10-4-2-9(6-13)3-5-10/h2-5,7H,1H3,(H2,14,15,16,17)
InChIKeyBNTVZSFNWMHBII-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.69
Rot. Bonds2

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

4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile (PubChem CID 59762633) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
PubChem CID59762633
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)[nH]c1=O
InChIInChI=1S/C12H10N4O/c1-8-7-14-12(16-11(8)17)15-10-4-2-9(6-13)3-5-10/h2-5,7H,1H3,(H2,14,15,16,17)
InChIKeyBNTVZSFNWMHBII-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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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile (CID 59762633) is 4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile is Cc1cnc(Nc2ccc(C#N)cc2)[nH]c1=O.
What is the InChIKey of 4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
The InChIKey is BNTVZSFNWMHBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c1-8-7-14-12(16-11(8)17)15-10-4-2-9(6-13)3-5-10/h2-5,7H,1H3,(H2,14,15,16,17).
What are the key properties of 4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile?
4-[(5-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-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 59762633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).