ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H26N2O6S — CID 6591870

IUPACethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)N[C@@H]1c1ccccc1OC
InChIInChI=1S/C23H26N2O6S/c1-5-31-22(26)20-18(13-32(28,29)16-11-10-14(2)15(3)12-16)24-23(27)25-21(20)17-8-6-7-9-19(17)30-4/h6-12,21H,5,13H2,1-4H3,(H2,24,25,27)/t21-/m1/s1
InChIKeyUXNDQEWCVPILNI-OAQYLSRUSA-N
MW458.54 g/mol
LogP2.96
Rot. Bonds7

About ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6591870) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID6591870
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Nameethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)N[C@@H]1c1ccccc1OC
InChIInChI=1S/C23H26N2O6S/c1-5-31-22(26)20-18(13-32(28,29)16-11-10-14(2)15(3)12-16)24-23(27)25-21(20)17-8-6-7-9-19(17)30-4/h6-12,21H,5,13H2,1-4H3,(H2,24,25,27)/t21-/m1/s1
InChIKeyUXNDQEWCVPILNI-OAQYLSRUSA-N
XLogP2.96
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate 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

ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666716
ethyl (4S)-4-(2-methoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666693
ethyl (4R)-6-(benzenesulfonylmethyl)-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92505907
ethyl (4R)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666746
ethyl (4S)-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666747
ethyl 6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798715
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741205
ethyl (4R)-6-(benzenesulfonylmethyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299886
ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46506884
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456899
ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666759
ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456957

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 6591870) is ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)N[C@@H]1c1ccccc1OC.
What is the InChIKey of ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UXNDQEWCVPILNI-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-5-31-22(26)20-18(13-32(28,29)16-11-10-14(2)15(3)12-16)24-23(27)25-21(20)17-8-6-7-9-19(17)30-4/h6-12,21H,5,13H2,1-4H3,(H2,24,25,27)/t21-/m1/s1.
What are the key properties of ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6591870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).