4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile

C29H27N3O — CID 162669975

IUPAC4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(C#N)cc1)N(c1ccccc1)C2
InChIInChI=1S/C29H27N3O/c1-29(2)17-26-25(27(33)18-29)20-31(23-9-5-3-6-10-23)28(22-15-13-21(19-30)14-16-22)32(26)24-11-7-4-8-12-24/h3-16,28H,17-18,20H2,1-2H3
InChIKeyWJTCYQIZWMTNEX-UHFFFAOYSA-N
MW433.56 g/mol
LogP6.23
Rot. Bonds3

About 4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile

4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile (PubChem CID 162669975) has the molecular formula C29H27N3O and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile
PubChem CID162669975
Molecular FormulaC29H27N3O
Molecular Weight433.56 g/mol
Exact Mass433.22
IUPAC Name4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(C#N)cc1)N(c1ccccc1)C2
InChIInChI=1S/C29H27N3O/c1-29(2)17-26-25(27(33)18-29)20-31(23-9-5-3-6-10-23)28(22-15-13-21(19-30)14-16-22)32(26)24-11-7-4-8-12-24/h3-16,28H,17-18,20H2,1-2H3
InChIKeyWJTCYQIZWMTNEX-UHFFFAOYSA-N
XLogP6.23
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile?
The IUPAC name of 4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile (CID 162669975) is 4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile.
What is the SMILES notation for 4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile?
The canonical SMILES for 4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(C#N)cc1)N(c1ccccc1)C2.
What is the InChIKey of 4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile?
The InChIKey is WJTCYQIZWMTNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O/c1-29(2)17-26-25(27(33)18-29)20-31(23-9-5-3-6-10-23)28(22-15-13-21(19-30)14-16-22)32(26)24-11-7-4-8-12-24/h3-16,28H,17-18,20H2,1-2H3.
What are the key properties of 4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile?
4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile has a molecular weight of 433.56 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-5-oxo-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-2-yl)benzonitrile is sourced from PubChem (CID 162669975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).