(4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

C13H13FN2O2 — CID 781415

IUPAC(4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1F
InChIInChI=1S/C13H13FN2O2/c1-7-11(8(2)17)12(16-13(18)15-7)9-5-3-4-6-10(9)14/h3-6,12H,1-2H3,(H2,15,16,18)/t12-/m1/s1
InChIKeySJMAGSYECUNCCG-GFCCVEGCSA-N
MW248.26 g/mol
LogP2.04
Rot. Bonds2

About (4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

(4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 781415) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is (4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID781415
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name(4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1F
InChIInChI=1S/C13H13FN2O2/c1-7-11(8(2)17)12(16-13(18)15-7)9-5-3-4-6-10(9)14/h3-6,12H,1-2H3,(H2,15,16,18)/t12-/m1/s1
InChIKeySJMAGSYECUNCCG-GFCCVEGCSA-N
XLogP2.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 781417
4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2912658
4-(2-fluorophenyl)-N,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2918191
cyclopentyl (4S)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 740803
2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 750013
benzyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2853499
2-propan-2-yloxyethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855511
2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855437
(4R)-N-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1128021
N-(5-chloro-2-methylphenyl)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2886748
(4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 40511701
(4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 6936160

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 781415) is (4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1F.
What is the InChIKey of (4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is SJMAGSYECUNCCG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-7-11(8(2)17)12(16-13(18)15-7)9-5-3-4-6-10(9)14/h3-6,12H,1-2H3,(H2,15,16,18)/t12-/m1/s1.
What are the key properties of (4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 248.26 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 781415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).