3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one

C57H55FN6O2 — CID 123421060

IUPAC3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one
SMILESCc1cc(N(C)c2ccc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3c2)ccc1F.Cc1ccc(N(C)c2ccc3nc(C)n(C(c4ccccc4)C(C)C)c(=O)c3c2)cc1
InChIInChI=1S/C30H26FN3O.C27H29N3O/c1-20-18-24(14-16-27(20)31)33(3)25-15-17-28-26(19-25)30(35)34(21(2)32-28)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23;1-18(2)26(21-9-7-6-8-10-21)30-20(4)28-25-16-15-23(17-24(25)27(30)31)29(5)22-13-11-19(3)12-14-22/h4-19,29H,1-3H3;6-18,26H,1-5H3
InChIKeyFPJOBYRTEGDYMI-UHFFFAOYSA-N
MW875.11 g/mol
LogP12.58
Rot. Bonds10

About 3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one

3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one (PubChem CID 123421060) has the molecular formula C57H55FN6O2 and a molecular weight of 875.11 g/mol. Its IUPAC name is 3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one
PubChem CID123421060
Molecular FormulaC57H55FN6O2
Molecular Weight875.11 g/mol
Exact Mass874.44
IUPAC Name3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one
SMILESCc1cc(N(C)c2ccc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3c2)ccc1F.Cc1ccc(N(C)c2ccc3nc(C)n(C(c4ccccc4)C(C)C)c(=O)c3c2)cc1
InChIInChI=1S/C30H26FN3O.C27H29N3O/c1-20-18-24(14-16-27(20)31)33(3)25-15-17-28-26(19-25)30(35)34(21(2)32-28)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23;1-18(2)26(21-9-7-6-8-10-21)30-20(4)28-25-16-15-23(17-24(25)27(30)31)29(5)22-13-11-19(3)12-14-22/h4-19,29H,1-3H3;6-18,26H,1-5H3
InChIKeyFPJOBYRTEGDYMI-UHFFFAOYSA-N
XLogP12.58
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.11
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one with MolForge

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Related Compounds

3-benzhydryl-6-(4-chloro-N-methylanilino)-2-methylquinazolin-4-one
CID 58187033
3-benzhydryl-6-(4-hydroxy-N-methylanilino)-2-methylquinazolin-4-one
CID 44513254
3-benzhydryl-6-(3-chloro-N-methylanilino)-2-methylquinazolin-4-one
CID 58186986
3-benzhydryl-2-methyl-6-(N-methyl-4-methylsulfonylanilino)quinazolin-4-one
CID 58187079
3-[(2,6-difluorophenyl)-phenylmethyl]-6-(dimethylamino)-2-methylquinazolin-4-one
CID 58187140
2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde
CID 88970144
methyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate
CID 44514505
6-(dimethylamino)-2-methyl-3-[phenyl(pyridin-3-yl)methyl]quinazolin-4-one
CID 58187206
1,3-diphenylpropan-1-amine;3-(1,3-diphenylpropyl)-6-(4-fluoro-N-methylanilino)-2-methylquinazolin-4-one
CID 158244514
6-(4-fluoro-N-methylanilino)-3-[(2R)-1-methoxy-3-phenylpropan-2-yl]-2-methylquinazolin-4-one
CID 58187046
3-benzhydryl-6-(2-hydroxyethoxy)-2-methylquinazolin-4-one
CID 58186963
3-benzhydryl-2-methyl-4-oxoquinazoline-6-carbonitrile
CID 58186973

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one?
The IUPAC name of 3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one (CID 123421060) is 3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one.
What is the SMILES notation for 3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one?
The canonical SMILES for 3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one is Cc1cc(N(C)c2ccc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3c2)ccc1F.Cc1ccc(N(C)c2ccc3nc(C)n(C(c4ccccc4)C(C)C)c(=O)c3c2)cc1.
What is the InChIKey of 3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one?
The InChIKey is FPJOBYRTEGDYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O.C27H29N3O/c1-20-18-24(14-16-27(20)31)33(3)25-15-17-28-26(19-25)30(35)34(21(2)32-28)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23;1-18(2)26(21-9-7-6-8-10-21)30-20(4)28-25-16-15-23(17-24(25)27(30)31)29(5)22-13-11-19(3)12-14-22/h4-19,29H,1-3H3;6-18,26H,1-5H3.
What are the key properties of 3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one?
3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one has a molecular weight of 875.11 g/mol, XLogP of 12.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-6-(4-fluoro-N,3-dimethylanilino)-2-methylquinazolin-4-one;6-(N,4-dimethylanilino)-2-methyl-3-(2-methyl-1-phenylpropyl)quinazolin-4-one is sourced from PubChem (CID 123421060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).