3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid

C21H18F2N2O5 — CID 9075752

IUPAC3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(=O)O)c2)C(=O)N[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C21H18F2N2O5/c1-3-30-20(28)17-11(2)25(14-6-4-5-13(9-14)19(26)27)21(29)24-18(17)12-7-8-15(22)16(23)10-12/h4-10,18H,3H2,1-2H3,(H,24,29)(H,26,27)/t18-/m1/s1
InChIKeyINZWQBJJSSGKEM-GOSISDBHSA-N
MW416.38 g/mol
LogP3.77
Rot. Bonds5

About 3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid

3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid (PubChem CID 9075752) has the molecular formula C21H18F2N2O5 and a molecular weight of 416.38 g/mol. Its IUPAC name is 3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid
PubChem CID9075752
Molecular FormulaC21H18F2N2O5
Molecular Weight416.38 g/mol
Exact Mass416.12
IUPAC Name3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(=O)O)c2)C(=O)N[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C21H18F2N2O5/c1-3-30-20(28)17-11(2)25(14-6-4-5-13(9-14)19(26)27)21(29)24-18(17)12-7-8-15(22)16(23)10-12/h4-10,18H,3H2,1-2H3,(H,24,29)(H,26,27)/t18-/m1/s1
InChIKeyINZWQBJJSSGKEM-GOSISDBHSA-N
XLogP3.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic 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

3-(5-ethoxycarbonyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidin-3-yl)benzoic acid
CID 139215831
ethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 4565996
ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2557603
ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2538076
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650090
2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid
CID 51963115
ethyl 4-(3,4-difluorophenyl)-6-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366330
2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862926
ethyl (6R)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694277
ethyl 4-(3,4-difluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366314
ethyl (6S)-6-(2-chlorophenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 989615
methyl 3-butyl-6-(3,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 51110622

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid?
The IUPAC name of 3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid (CID 9075752) is 3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid is CCOC(=O)C1=C(C)N(c2cccc(C(=O)O)c2)C(=O)N[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid?
The InChIKey is INZWQBJJSSGKEM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18F2N2O5/c1-3-30-20(28)17-11(2)25(14-6-4-5-13(9-14)19(26)27)21(29)24-18(17)12-7-8-15(22)16(23)10-12/h4-10,18H,3H2,1-2H3,(H,24,29)(H,26,27)/t18-/m1/s1.
What are the key properties of 3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid?
3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid has a molecular weight of 416.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 9075752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).