6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one

C29H25N3O — CID 58186955

IUPAC6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one
SMILESCc1nc2ccc(NCc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25N3O/c1-21-31-28-17-16-26(30-19-22-8-4-2-5-9-22)18-27(28)29(33)32(21)20-23-12-14-25(15-13-23)24-10-6-3-7-11-24/h2-18,30H,19-20H2,1H3
InChIKeyBDGBBRAOPOIQGL-UHFFFAOYSA-N
MW431.54 g/mol
LogP6.03
Rot. Bonds6

About 6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one

6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one (PubChem CID 58186955) has the molecular formula C29H25N3O and a molecular weight of 431.54 g/mol. Its IUPAC name is 6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one
PubChem CID58186955
Molecular FormulaC29H25N3O
Molecular Weight431.54 g/mol
Exact Mass431.20
IUPAC Name6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one
SMILESCc1nc2ccc(NCc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25N3O/c1-21-31-28-17-16-26(30-19-22-8-4-2-5-9-22)18-27(28)29(33)32(21)20-23-12-14-25(15-13-23)24-10-6-3-7-11-24/h2-18,30H,19-20H2,1H3
InChIKeyBDGBBRAOPOIQGL-UHFFFAOYSA-N
XLogP6.03
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one (CID 58186955) is 6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one is Cc1nc2ccc(NCc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one?
The InChIKey is BDGBBRAOPOIQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O/c1-21-31-28-17-16-26(30-19-22-8-4-2-5-9-22)18-27(28)29(33)32(21)20-23-12-14-25(15-13-23)24-10-6-3-7-11-24/h2-18,30H,19-20H2,1H3.
What are the key properties of 6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one?
6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one has a molecular weight of 431.54 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-2-methyl-3-[(4-phenylphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 58186955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).