ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H26N2O6S — CID 41299910

IUPACethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1c1ccc(OCC)cc1
InChIInChI=1S/C23H26N2O6S/c1-4-30-17-10-8-16(9-11-17)21-20(22(26)31-5-2)19(24-23(27)25-21)14-32(28,29)18-12-6-15(3)7-13-18/h6-13,21H,4-5,14H2,1-3H3,(H2,24,25,27)/t21-/m0/s1
InChIKeyLEXSFMRWJYCVPH-NRFANRHFSA-N
MW458.54 g/mol
LogP3.04
Rot. Bonds8

About ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41299910) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41299910
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Nameethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1c1ccc(OCC)cc1
InChIInChI=1S/C23H26N2O6S/c1-4-30-17-10-8-16(9-11-17)21-20(22(26)31-5-2)19(24-23(27)25-21)14-32(28,29)18-12-6-15(3)7-13-18/h6-13,21H,4-5,14H2,1-3H3,(H2,24,25,27)/t21-/m0/s1
InChIKeyLEXSFMRWJYCVPH-NRFANRHFSA-N
XLogP3.04
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16800451
ethyl (4S)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299902
ethyl (4S)-6-[(4-fluorophenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666749
ethyl 6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798715
methyl (4R)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434868
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299907
methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46506890
ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798721
ethyl 6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257629
methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257652
ethyl (4S)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666685
ethyl (4S)-4-(2-methoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666693

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41299910) is ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1c1ccc(OCC)cc1.
What is the InChIKey of ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LEXSFMRWJYCVPH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-4-30-17-10-8-16(9-11-17)21-20(22(26)31-5-2)19(24-23(27)25-21)14-32(28,29)18-12-6-15(3)7-13-18/h6-13,21H,4-5,14H2,1-3H3,(H2,24,25,27)/t21-/m0/s1.
What are the key properties of ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41299910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).