3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one

C29H25N3O2 — CID 44513254

IUPAC3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one
SMILESCc1nc2ccc(N(C)c3ccc(O)cc3)cc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N3O2/c1-20-30-27-18-15-24(31(2)23-13-16-25(33)17-14-23)19-26(27)29(34)32(20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-19,28,33H,1-2H3
InChIKeyXIWFMMYYUUKHJZ-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.82
Rot. Bonds5

About 3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one

3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one (PubChem CID 44513254) has the molecular formula C29H25N3O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one
PubChem CID44513254
Molecular FormulaC29H25N3O2
Molecular Weight447.54 g/mol
Exact Mass447.19
IUPAC Name3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one
SMILESCc1nc2ccc(N(C)c3ccc(O)cc3)cc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N3O2/c1-20-30-27-18-15-24(31(2)23-13-16-25(33)17-14-23)19-26(27)29(34)32(20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-19,28,33H,1-2H3
InChIKeyXIWFMMYYUUKHJZ-UHFFFAOYSA-N
XLogP5.82
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one?
The IUPAC name of 3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one (CID 44513254) is 3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one.
What is the SMILES notation for 3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one?
The canonical SMILES for 3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one is Cc1nc2ccc(N(C)c3ccc(O)cc3)cc2c(=O)n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one?
The InChIKey is XIWFMMYYUUKHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2/c1-20-30-27-18-15-24(31(2)23-13-16-25(33)17-14-23)19-26(27)29(34)32(20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-19,28,33H,1-2H3.
What are the key properties of 3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one?
3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one has a molecular weight of 447.54 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one is sourced from PubChem (CID 44513254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).