4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid

C17H18Cl2N2O5 — CID 8649709

IUPAC4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C17H18Cl2N2O5/c1-9-13(16(24)26-2)15(10-5-3-6-11(18)14(10)19)20-17(25)21(9)8-4-7-12(22)23/h3,5-6,15H,4,7-8H2,1-2H3,(H,20,25)(H,22,23)/t15-/m1/s1
InChIKeyAXJMWYCSIWBGDC-OAHLLOKOSA-N
MW401.25 g/mol
LogP3.37
Rot. Bonds6

About 4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid

4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid (PubChem CID 8649709) has the molecular formula C17H18Cl2N2O5 and a molecular weight of 401.25 g/mol. Its IUPAC name is 4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
PubChem CID8649709
Molecular FormulaC17H18Cl2N2O5
Molecular Weight401.25 g/mol
Exact Mass400.06
IUPAC Name4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C17H18Cl2N2O5/c1-9-13(16(24)26-2)15(10-5-3-6-11(18)14(10)19)20-17(25)21(9)8-4-7-12(22)23/h3,5-6,15H,4,7-8H2,1-2H3,(H,20,25)(H,22,23)/t15-/m1/s1
InChIKeyAXJMWYCSIWBGDC-OAHLLOKOSA-N
XLogP3.37
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-(2,3-dichlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461693
4-[(6R)-6-(2,4-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8649691
methyl 6-(2,3-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17477692
4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461531
4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8649685
ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17442417
4-[(6R)-5-methoxycarbonyl-4-methyl-6-naphthalen-2-yl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8863697
methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7954679
methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955320
2-methoxyethyl (6R)-6-(2,3-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449417
methyl 6-(2-chloro-3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2940587
4-[[6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461463

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid (CID 8649709) is 4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid is COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@@H]1c1cccc(Cl)c1Cl.
What is the InChIKey of 4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
The InChIKey is AXJMWYCSIWBGDC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18Cl2N2O5/c1-9-13(16(24)26-2)15(10-5-3-6-11(18)14(10)19)20-17(25)21(9)8-4-7-12(22)23/h3,5-6,15H,4,7-8H2,1-2H3,(H,20,25)(H,22,23)/t15-/m1/s1.
What are the key properties of 4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid has a molecular weight of 401.25 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 8649709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).