methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C17H21ClN2O3 — CID 32955320

IUPACmethyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(CC(C)C)C(=O)N[C@@H]1c1ccccc1Cl
InChIInChI=1S/C17H21ClN2O3/c1-10(2)9-20-11(3)14(16(21)23-4)15(19-17(20)22)12-7-5-6-8-13(12)18/h5-8,10,15H,9H2,1-4H3,(H,19,22)/t15-/m1/s1
InChIKeyBWXOBXLMYLOWOV-OAHLLOKOSA-N
MW336.82 g/mol
LogP3.51
Rot. Bonds4

About methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 32955320) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID32955320
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Namemethyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(CC(C)C)C(=O)N[C@@H]1c1ccccc1Cl
InChIInChI=1S/C17H21ClN2O3/c1-10(2)9-20-11(3)14(16(21)23-4)15(19-17(20)22)12-7-5-6-8-13(12)18/h5-8,10,15H,9H2,1-4H3,(H,19,22)/t15-/m1/s1
InChIKeyBWXOBXLMYLOWOV-OAHLLOKOSA-N
XLogP3.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

4-[[6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461463
4-[[(6R)-6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 51666964
methyl 6-(2,3-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17477692
methyl (6R)-6-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449334
methyl 6-(2,4-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2966171
2-methoxyethyl (6S)-6-(2-chlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449177
4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8649709
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 713508
2-methoxyethyl (6R)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2166543
4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461531
(6S)-5-acetyl-3-benzyl-6-(2-chlorophenyl)-4-methyl-1,6-dihydropyrimidin-2-one
CID 6990709
ethyl (6S)-6-(2-chlorophenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 989615

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 32955320) is methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(CC(C)C)C(=O)N[C@@H]1c1ccccc1Cl.
What is the InChIKey of methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BWXOBXLMYLOWOV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-10(2)9-20-11(3)14(16(21)23-4)15(19-17(20)22)12-7-5-6-8-13(12)18/h5-8,10,15H,9H2,1-4H3,(H,19,22)/t15-/m1/s1.
What are the key properties of methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 336.82 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 32955320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).