methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H20N2O5S — CID 46257652

IUPACmethyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccc(C)cc1
InChIInChI=1S/C20H20N2O5S/c1-13-8-10-14(11-9-13)18-17(19(23)27-2)16(21-20(24)22-18)12-28(25,26)15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3,(H2,21,22,24)
InChIKeyLOIHQYDDTIRGCD-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.25
Rot. Bonds5

About methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46257652) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46257652
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccc(C)cc1
InChIInChI=1S/C20H20N2O5S/c1-13-8-10-14(11-9-13)18-17(19(23)27-2)16(21-20(24)22-18)12-28(25,26)15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3,(H2,21,22,24)
InChIKeyLOIHQYDDTIRGCD-UHFFFAOYSA-N
XLogP2.25
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4R)-6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92505089
methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16800451
methyl (4R)-6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701085
methyl (4S)-6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701054
ethyl (4S)-6-[(4-fluorophenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666749
methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701060
methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257645
methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257663
ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299910
ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257587
methyl (4R)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434868
ethyl (4R)-6-(benzenesulfonylmethyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299886

Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46257652) is methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccc(C)cc1.
What is the InChIKey of methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LOIHQYDDTIRGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-13-8-10-14(11-9-13)18-17(19(23)27-2)16(21-20(24)22-18)12-28(25,26)15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3,(H2,21,22,24).
What are the key properties of methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46257652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).