methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H19ClN2O7S — CID 41434786

IUPACmethyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2cccc(Cl)c2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C20H19ClN2O7S/c1-29-16-8-11(6-7-15(16)24)18-17(19(25)30-2)14(22-20(26)23-18)10-31(27,28)13-5-3-4-12(21)9-13/h3-9,18,24H,10H2,1-2H3,(H2,22,23,26)/t18-/m0/s1
InChIKeyMQFDFCFTSLUHMU-SFHVURJKSA-N
MW466.90 g/mol
LogP2.31
Rot. Bonds6

About methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41434786) has the molecular formula C20H19ClN2O7S and a molecular weight of 466.90 g/mol. Its IUPAC name is methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41434786
Molecular FormulaC20H19ClN2O7S
Molecular Weight466.90 g/mol
Exact Mass466.06
IUPAC Namemethyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2cccc(Cl)c2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C20H19ClN2O7S/c1-29-16-8-11(6-7-15(16)24)18-17(19(25)30-2)14(22-20(26)23-18)10-31(27,28)13-5-3-4-12(21)9-13/h3-9,18,24H,10H2,1-2H3,(H2,22,23,26)/t18-/m0/s1
InChIKeyMQFDFCFTSLUHMU-SFHVURJKSA-N
XLogP2.31
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257647
methyl (4S)-6-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701122
methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257663
methyl (4R)-6-[(2-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701115
methyl (4R)-4-(4-chlorophenyl)-6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41435031
methyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434775
methyl (4R)-6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701085
methyl (4R)-6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92505089
methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41435032
methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257652
ethyl 4-(3-chlorophenyl)-6-[(4-chlorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18559152
ethyl (4R)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92654958

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41434786) is methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CS(=O)(=O)c2cccc(Cl)c2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1.
What is the InChIKey of methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MQFDFCFTSLUHMU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19ClN2O7S/c1-29-16-8-11(6-7-15(16)24)18-17(19(25)30-2)14(22-20(26)23-18)10-31(27,28)13-5-3-4-12(21)9-13/h3-9,18,24H,10H2,1-2H3,(H2,22,23,26)/t18-/m0/s1.
What are the key properties of methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 466.90 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41434786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).