(4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

C19H15ClN2O4 — CID 7858271

IUPAC(4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)NC(=O)N1
InChIInChI=1S/C19H15ClN2O4/c1-10-16(18(23)11-2-5-13(20)6-3-11)17(22-19(24)21-10)12-4-7-14-15(8-12)26-9-25-14/h2-8,17H,9H2,1H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyLBIPFMSWHQXASD-KRWDZBQOSA-N
MW370.79 g/mol
LogP3.58
Rot. Bonds3

About (4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

(4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 7858271) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID7858271
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name(4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)NC(=O)N1
InChIInChI=1S/C19H15ClN2O4/c1-10-16(18(23)11-2-5-13(20)6-3-11)17(22-19(24)21-10)12-4-7-14-15(8-12)26-9-25-14/h2-8,17H,9H2,1H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyLBIPFMSWHQXASD-KRWDZBQOSA-N
XLogP3.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 34064342
(4R)-5-benzoyl-4-(4-chlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 745700
(4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7870441
(4R)-5-(4-chlorobenzoyl)-6-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7870448
[4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 155511365
1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1007250
cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099408
cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099491
(4S)-5-(4-chlorobenzoyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 7715483
(4-methylcyclohexyl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103189
(4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7858333
[(1R,3R,4S)-3,4-dimethylcyclohexyl] (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98170332

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 7858271) is (4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)NC(=O)N1.
What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is LBIPFMSWHQXASD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H15ClN2O4/c1-10-16(18(23)11-2-5-13(20)6-3-11)17(22-19(24)21-10)12-4-7-14-15(8-12)26-9-25-14/h2-8,17H,9H2,1H3,(H2,21,22,24)/t17-/m0/s1.
What are the key properties of (4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 370.79 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 7858271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).