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

C29H24ClN3O — CID 58186986

IUPAC3-benzhydryl-6-(3-chloro-N-methylanilino)-2-methylquinazolin-4-one
SMILESCc1nc2ccc(N(C)c3cccc(Cl)c3)cc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24ClN3O/c1-20-31-27-17-16-25(32(2)24-15-9-14-23(30)18-24)19-26(27)29(34)33(20)28(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-19,28H,1-2H3
InChIKeyRNAJTTFEXWIZQT-UHFFFAOYSA-N
MW465.98 g/mol
LogP6.76
Rot. Bonds5

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

3-benzhydryl-6-(3-chloro-N-methylanilino)-2-methylquinazolin-4-one (PubChem CID 58186986) has the molecular formula C29H24ClN3O and a molecular weight of 465.98 g/mol. Its IUPAC name is 3-benzhydryl-6-(3-chloro-N-methylanilino)-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-benzhydryl-6-(3-chloro-N-methylanilino)-2-methylquinazolin-4-one
PubChem CID58186986
Molecular FormulaC29H24ClN3O
Molecular Weight465.98 g/mol
Exact Mass465.16
IUPAC Name3-benzhydryl-6-(3-chloro-N-methylanilino)-2-methylquinazolin-4-one
SMILESCc1nc2ccc(N(C)c3cccc(Cl)c3)cc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24ClN3O/c1-20-31-27-17-16-25(32(2)24-15-9-14-23(30)18-24)19-26(27)29(34)33(20)28(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-19,28H,1-2H3
InChIKeyRNAJTTFEXWIZQT-UHFFFAOYSA-N
XLogP6.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-6-(3-chloro-N-methylanilino)-2-methylquinazolin-4-one?
The IUPAC name of 3-benzhydryl-6-(3-chloro-N-methylanilino)-2-methylquinazolin-4-one (CID 58186986) is 3-benzhydryl-6-(3-chloro-N-methylanilino)-2-methylquinazolin-4-one.
What is the SMILES notation for 3-benzhydryl-6-(3-chloro-N-methylanilino)-2-methylquinazolin-4-one?
The canonical SMILES for 3-benzhydryl-6-(3-chloro-N-methylanilino)-2-methylquinazolin-4-one is Cc1nc2ccc(N(C)c3cccc(Cl)c3)cc2c(=O)n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydryl-6-(3-chloro-N-methylanilino)-2-methylquinazolin-4-one?
The InChIKey is RNAJTTFEXWIZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O/c1-20-31-27-17-16-25(32(2)24-15-9-14-23(30)18-24)19-26(27)29(34)33(20)28(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-19,28H,1-2H3.
What are the key properties of 3-benzhydryl-6-(3-chloro-N-methylanilino)-2-methylquinazolin-4-one?
3-benzhydryl-6-(3-chloro-N-methylanilino)-2-methylquinazolin-4-one has a molecular weight of 465.98 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-6-(3-chloro-N-methylanilino)-2-methylquinazolin-4-one is sourced from PubChem (CID 58186986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).