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

C21H21ClN2O7S — CID 41434775

IUPACmethyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2cc(OC)ccc2OC)NC(=O)N[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN2O7S/c1-29-14-7-8-16(30-2)17(10-14)32(27,28)11-15-18(20(25)31-3)19(24-21(26)23-15)12-5-4-6-13(22)9-12/h4-10,19H,11H2,1-3H3,(H2,23,24,26)/t19-/m0/s1
InChIKeyOCPNSLIZMCVPJU-IBGZPJMESA-N
MW480.93 g/mol
LogP2.61
Rot. Bonds7

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

methyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41434775) has the molecular formula C21H21ClN2O7S and a molecular weight of 480.93 g/mol. Its IUPAC name is methyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41434775
Molecular FormulaC21H21ClN2O7S
Molecular Weight480.93 g/mol
Exact Mass480.08
IUPAC Namemethyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2cc(OC)ccc2OC)NC(=O)N[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN2O7S/c1-29-14-7-8-16(30-2)17(10-14)32(27,28)11-15-18(20(25)31-3)19(24-21(26)23-15)12-5-4-6-13(22)9-12/h4-10,19H,11H2,1-3H3,(H2,23,24,26)/t19-/m0/s1
InChIKeyOCPNSLIZMCVPJU-IBGZPJMESA-N
XLogP2.61
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434885
methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257647
methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434786
methyl (4R)-4-(4-chlorophenyl)-6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41435031
methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257663
ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798705
methyl (4R)-6-[(2-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701115
ethyl 4-(3-chlorophenyl)-6-[(4-chlorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18559152
ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46506884
methyl (4S)-6-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701122
(4R)-4-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989849
methyl (4R)-6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92505089

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41434775) is methyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CS(=O)(=O)c2cc(OC)ccc2OC)NC(=O)N[C@H]1c1cccc(Cl)c1.
What is the InChIKey of methyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OCPNSLIZMCVPJU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21ClN2O7S/c1-29-14-7-8-16(30-2)17(10-14)32(27,28)11-15-18(20(25)31-3)19(24-21(26)23-15)12-5-4-6-13(22)9-12/h4-10,19H,11H2,1-3H3,(H2,23,24,26)/t19-/m0/s1.
What are the key properties of methyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 480.93 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41434775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).