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

C21H21ClN2O8S — CID 92701122

IUPACmethyl (4S)-6-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(Cl)c2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C21H21ClN2O8S/c1-30-16-7-5-12(9-13(16)22)33(28,29)10-14-18(20(26)32-3)19(24-21(27)23-14)11-4-6-15(25)17(8-11)31-2/h4-9,19,25H,10H2,1-3H3,(H2,23,24,27)/t19-/m0/s1
InChIKeyGLPJNCRVZBHVBY-IBGZPJMESA-N
MW496.93 g/mol
LogP2.32
Rot. Bonds7

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

methyl (4S)-6-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92701122) has the molecular formula C21H21ClN2O8S and a molecular weight of 496.93 g/mol. Its IUPAC name is methyl (4S)-6-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID92701122
Molecular FormulaC21H21ClN2O8S
Molecular Weight496.93 g/mol
Exact Mass496.07
IUPAC Namemethyl (4S)-6-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(Cl)c2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C21H21ClN2O8S/c1-30-16-7-5-12(9-13(16)22)33(28,29)10-14-18(20(26)32-3)19(24-21(27)23-14)11-4-6-15(25)17(8-11)31-2/h4-9,19,25H,10H2,1-3H3,(H2,23,24,27)/t19-/m0/s1
InChIKeyGLPJNCRVZBHVBY-IBGZPJMESA-N
XLogP2.32
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434786
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 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257647
methyl (4R)-6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701085
ethyl (4R)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92654958
methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257663
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 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257645
methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701060
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299907
methyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434775

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92701122) is methyl (4S)-6-[(3-chloro-4-methoxyphenyl)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-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-6-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(Cl)c2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1.
What is the InChIKey of methyl (4S)-6-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GLPJNCRVZBHVBY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21ClN2O8S/c1-30-16-7-5-12(9-13(16)22)33(28,29)10-14-18(20(26)32-3)19(24-21(27)23-14)11-4-6-15(25)17(8-11)31-2/h4-9,19,25H,10H2,1-3H3,(H2,23,24,27)/t19-/m0/s1.
What are the key properties of methyl (4S)-6-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-6-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 496.93 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92701122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).