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

C21H21ClN2O7S — CID 46257647

IUPACmethyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2cccc(Cl)c2)NC(=O)NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H21ClN2O7S/c1-29-16-8-7-12(9-17(16)30-2)19-18(20(25)31-3)15(23-21(26)24-19)11-32(27,28)14-6-4-5-13(22)10-14/h4-10,19H,11H2,1-3H3,(H2,23,24,26)
InChIKeyLLOBWBGTOYVZFT-UHFFFAOYSA-N
MW480.93 g/mol
LogP2.61
Rot. Bonds7

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

methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46257647) has the molecular formula C21H21ClN2O7S and a molecular weight of 480.93 g/mol. Its IUPAC name is methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46257647
Molecular FormulaC21H21ClN2O7S
Molecular Weight480.93 g/mol
Exact Mass480.08
IUPAC Namemethyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2cccc(Cl)c2)NC(=O)NC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H21ClN2O7S/c1-29-16-8-7-12(9-17(16)30-2)19-18(20(25)31-3)15(23-21(26)24-19)11-32(27,28)14-6-4-5-13(22)10-14/h4-10,19H,11H2,1-3H3,(H2,23,24,26)
InChIKeyLLOBWBGTOYVZFT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46257647) is methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CS(=O)(=O)c2cccc(Cl)c2)NC(=O)NC1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LLOBWBGTOYVZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O7S/c1-29-16-8-7-12(9-17(16)30-2)19-18(20(25)31-3)15(23-21(26)24-19)11-32(27,28)14-6-4-5-13(22)10-14/h4-10,19H,11H2,1-3H3,(H2,23,24,26).
What are the key properties of methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-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 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46257647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).