4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile

C16H14N4O — CID 57388899

IUPAC4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile
SMILESCC1CC(=O)c2cnc(Nc3ccc(C#N)cc3)nc2C1
InChIInChI=1S/C16H14N4O/c1-10-6-14-13(15(21)7-10)9-18-16(20-14)19-12-4-2-11(8-17)3-5-12/h2-5,9-10H,6-7H2,1H3,(H,18,19,20)
InChIKeyVGURZLASLJXNAV-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.86
Rot. Bonds2

About 4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile

4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile (PubChem CID 57388899) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile
PubChem CID57388899
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile
SMILESCC1CC(=O)c2cnc(Nc3ccc(C#N)cc3)nc2C1
InChIInChI=1S/C16H14N4O/c1-10-6-14-13(15(21)7-10)9-18-16(20-14)19-12-4-2-11(8-17)3-5-12/h2-5,9-10H,6-7H2,1H3,(H,18,19,20)
InChIKeyVGURZLASLJXNAV-UHFFFAOYSA-N
XLogP2.86
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile (CID 57388899) is 4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile is CC1CC(=O)c2cnc(Nc3ccc(C#N)cc3)nc2C1.
What is the InChIKey of 4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile?
The InChIKey is VGURZLASLJXNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-10-6-14-13(15(21)7-10)9-18-16(20-14)19-12-4-2-11(8-17)3-5-12/h2-5,9-10H,6-7H2,1H3,(H,18,19,20).
What are the key properties of 4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile?
4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile has a molecular weight of 278.32 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzonitrile is sourced from PubChem (CID 57388899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).