4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile

C17H16N4O — CID 57389060

IUPAC4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile
SMILESCC1(C)CC(=O)c2cnc(Nc3ccc(C#N)cc3)nc2C1
InChIInChI=1S/C17H16N4O/c1-17(2)7-14-13(15(22)8-17)10-19-16(21-14)20-12-5-3-11(9-18)4-6-12/h3-6,10H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyAVNBTTBHBVNICL-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.25
Rot. Bonds2

About 4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile

4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile (PubChem CID 57389060) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile
PubChem CID57389060
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile
SMILESCC1(C)CC(=O)c2cnc(Nc3ccc(C#N)cc3)nc2C1
InChIInChI=1S/C17H16N4O/c1-17(2)7-14-13(15(22)8-17)10-19-16(21-14)20-12-5-3-11(9-18)4-6-12/h3-6,10H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyAVNBTTBHBVNICL-UHFFFAOYSA-N
XLogP3.25
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile (CID 57389060) is 4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile is CC1(C)CC(=O)c2cnc(Nc3ccc(C#N)cc3)nc2C1.
What is the InChIKey of 4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile?
The InChIKey is AVNBTTBHBVNICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-17(2)7-14-13(15(22)8-17)10-19-16(21-14)20-12-5-3-11(9-18)4-6-12/h3-6,10H,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile?
4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile has a molecular weight of 292.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzonitrile is sourced from PubChem (CID 57389060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).