6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one

C17H14F2N2O2 — CID 163404460

IUPAC6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one
SMILESCOc1cc(C)c(-c2nc3cc(F)c(F)cc3c(=O)[nH]2)cc1C
InChIInChI=1S/C17H14F2N2O2/c1-8-5-15(23-3)9(2)4-10(8)16-20-14-7-13(19)12(18)6-11(14)17(22)21-16/h4-7H,1-3H3,(H,20,21,22)
InChIKeyKLYUMSJRGBUMHQ-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.49
Rot. Bonds2

About 6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one

6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one (PubChem CID 163404460) has the molecular formula C17H14F2N2O2 and a molecular weight of 316.31 g/mol. Its IUPAC name is 6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one
PubChem CID163404460
Molecular FormulaC17H14F2N2O2
Molecular Weight316.31 g/mol
Exact Mass316.10
IUPAC Name6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one
SMILESCOc1cc(C)c(-c2nc3cc(F)c(F)cc3c(=O)[nH]2)cc1C
InChIInChI=1S/C17H14F2N2O2/c1-8-5-15(23-3)9(2)4-10(8)16-20-14-7-13(19)12(18)6-11(14)17(22)21-16/h4-7H,1-3H3,(H,20,21,22)
InChIKeyKLYUMSJRGBUMHQ-UHFFFAOYSA-N
XLogP3.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dimethylphenyl)-6,7-difluoro-3H-quinazolin-4-one
CID 163404458
6-(4-methoxy-2,5-dimethylphenyl)-3,5-dihydro-1H-imidazo[4,5-f]benzimidazol-2-one
CID 46998821
6,7-difluoro-2-methyl-3H-quinazolin-4-one
CID 135742282
6,7-difluoro-2-(2-methylsulfanylphenyl)-3H-quinazolin-4-one
CID 163404507
2-(2-hydroxy-5-methoxy-4-methylphenyl)-3H-quinazolin-4-one
CID 168551471
2-(4-bromophenyl)-6,7-difluoro-3H-quinazolin-4-one
CID 163404435
6,7-difluoro-2-thiophen-3-yl-3H-quinazolin-4-one
CID 163404502
2-bromo-6,7-dimethoxy-3H-quinazolin-4-one
CID 163409774
6,7-dimethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 135742363
4,5-dimethyl-2-(2,4,5-trimethylphenyl)-1H-pyrimidin-6-one
CID 136774583
7-methoxy-6-methyl-3H-quinazolin-4-one
CID 135980182
2-[3-(2-fluoro-1-hydroxyethyl)phenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 167846202

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one?
The IUPAC name of 6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one (CID 163404460) is 6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one?
The canonical SMILES for 6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one is COc1cc(C)c(-c2nc3cc(F)c(F)cc3c(=O)[nH]2)cc1C.
What is the InChIKey of 6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one?
The InChIKey is KLYUMSJRGBUMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O2/c1-8-5-15(23-3)9(2)4-10(8)16-20-14-7-13(19)12(18)6-11(14)17(22)21-16/h4-7H,1-3H3,(H,20,21,22).
What are the key properties of 6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one?
6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one has a molecular weight of 316.31 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 163404460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).