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

C23H26N2O8S — CID 46506884

IUPACethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(OC)c2)NC(=O)NC1c1cccc(OC)c1
InChIInChI=1S/C23H26N2O8S/c1-5-33-22(26)20-17(13-34(28,29)16-9-10-18(31-3)19(12-16)32-4)24-23(27)25-21(20)14-7-6-8-15(11-14)30-2/h6-12,21H,5,13H2,1-4H3,(H2,24,25,27)
InChIKeyUXVVSSXDAMFFSX-UHFFFAOYSA-N
MW490.53 g/mol
LogP2.36
Rot. Bonds9

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

ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46506884) has the molecular formula C23H26N2O8S and a molecular weight of 490.53 g/mol. Its IUPAC name is ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46506884
Molecular FormulaC23H26N2O8S
Molecular Weight490.53 g/mol
Exact Mass490.14
IUPAC Nameethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(OC)c2)NC(=O)NC1c1cccc(OC)c1
InChIInChI=1S/C23H26N2O8S/c1-5-33-22(26)20-17(13-34(28,29)16-9-10-18(31-3)19(12-16)32-4)24-23(27)25-21(20)14-7-6-8-15(11-14)30-2/h6-12,21H,5,13H2,1-4H3,(H2,24,25,27)
InChIKeyUXVVSSXDAMFFSX-UHFFFAOYSA-N
XLogP2.36
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798705
ethyl (4R)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92654958
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299907
methyl (4R)-6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701085
ethyl 4-(3-chlorophenyl)-6-[(4-chlorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18559152
ethyl (4R)-6-(benzenesulfonylmethyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299886
ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666759
methyl (4R)-4-(4-chlorophenyl)-6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41435031
ethyl (4S)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691118
ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6591870
ethyl 6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798715
methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257647

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46506884) is ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(OC)c2)NC(=O)NC1c1cccc(OC)c1.
What is the InChIKey of ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UXVVSSXDAMFFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O8S/c1-5-33-22(26)20-17(13-34(28,29)16-9-10-18(31-3)19(12-16)32-4)24-23(27)25-21(20)14-7-6-8-15(11-14)30-2/h6-12,21H,5,13H2,1-4H3,(H2,24,25,27).
What are the key properties of ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 490.53 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46506884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).