3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one

C29H25N3O — CID 58186934

IUPAC3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one
SMILESCc1nc2ccc(NCc3ccccc3)cc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N3O/c1-21-31-27-18-17-25(30-20-22-11-5-2-6-12-22)19-26(27)29(33)32(21)28(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19,28,30H,20H2,1H3
InChIKeyAFXMMDYAPPPGJA-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.95
Rot. Bonds6

About 3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one

3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one (PubChem CID 58186934) has the molecular formula C29H25N3O and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one
PubChem CID58186934
Molecular FormulaC29H25N3O
Molecular Weight431.54 g/mol
Exact Mass431.20
IUPAC Name3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one
SMILESCc1nc2ccc(NCc3ccccc3)cc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N3O/c1-21-31-27-18-17-25(30-20-22-11-5-2-6-12-22)19-26(27)29(33)32(21)28(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19,28,30H,20H2,1H3
InChIKeyAFXMMDYAPPPGJA-UHFFFAOYSA-N
XLogP5.95
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 ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one?
The IUPAC name of 3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one (CID 58186934) is 3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one.
What is the SMILES notation for 3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one?
The canonical SMILES for 3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one is Cc1nc2ccc(NCc3ccccc3)cc2c(=O)n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one?
The InChIKey is AFXMMDYAPPPGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O/c1-21-31-27-18-17-25(30-20-22-11-5-2-6-12-22)19-26(27)29(33)32(21)28(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19,28,30H,20H2,1H3.
What are the key properties of 3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one?
3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one has a molecular weight of 431.54 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-6-(benzylamino)-2-methylquinazolin-4-one is sourced from PubChem (CID 58186934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).