3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one

C17H14F2N2O2 — CID 47053259

IUPAC3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CC(O)c1ccc(F)cc1F
InChIInChI=1S/C17H14F2N2O2/c1-10-20-15-5-3-2-4-13(15)17(23)21(10)9-16(22)12-7-6-11(18)8-14(12)19/h2-8,16,22H,9H2,1H3
InChIKeyYORMAAKUCDQNNH-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.72
Rot. Bonds3

About 3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one

3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one (PubChem CID 47053259) has the molecular formula C17H14F2N2O2 and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one
PubChem CID47053259
Molecular FormulaC17H14F2N2O2
Molecular Weight316.31 g/mol
Exact Mass316.10
IUPAC Name3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CC(O)c1ccc(F)cc1F
InChIInChI=1S/C17H14F2N2O2/c1-10-20-15-5-3-2-4-13(15)17(23)21(10)9-16(22)12-7-6-11(18)8-14(12)19/h2-8,16,22H,9H2,1H3
InChIKeyYORMAAKUCDQNNH-UHFFFAOYSA-N
XLogP2.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxybutyl)-2-methylquinazolin-4-one
CID 154753235
3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one
CID 38778947
3-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylquinazolin-4-one
CID 94796342
4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]imidazo[1,5-a]quinazolin-5-one
CID 145361724
3-(2,4-difluorophenyl)-2-methylquinazolin-4-one
CID 2824755
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 8688250
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55990247
2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one
CID 94386417
(1R)-1-(2,4-difluorophenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanol
CID 94379783
2-[2-(2,4-difluorophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 110885169
2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]propanoic acid
CID 21004528
1-(4-fluoro-2-methylphenyl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]ethanol
CID 111629898

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one (CID 47053259) is 3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one is Cc1nc2ccccc2c(=O)n1CC(O)c1ccc(F)cc1F.
What is the InChIKey of 3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one?
The InChIKey is YORMAAKUCDQNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O2/c1-10-20-15-5-3-2-4-13(15)17(23)21(10)9-16(22)12-7-6-11(18)8-14(12)19/h2-8,16,22H,9H2,1H3.
What are the key properties of 3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one?
3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one has a molecular weight of 316.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one is sourced from PubChem (CID 47053259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).