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

C21H21ClN2O6S — CID 16798705

IUPACethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1c1cccc(OC)c1
InChIInChI=1S/C21H21ClN2O6S/c1-3-30-20(25)18-17(12-31(27,28)16-9-7-14(22)8-10-16)23-21(26)24-19(18)13-5-4-6-15(11-13)29-2/h4-11,19H,3,12H2,1-2H3,(H2,23,24,26)
InChIKeyBLVYHJCMQUVACS-UHFFFAOYSA-N
MW464.93 g/mol
LogP2.99
Rot. Bonds7

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

ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 16798705) has the molecular formula C21H21ClN2O6S and a molecular weight of 464.93 g/mol. Its IUPAC name is ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID16798705
Molecular FormulaC21H21ClN2O6S
Molecular Weight464.93 g/mol
Exact Mass464.08
IUPAC Nameethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1c1cccc(OC)c1
InChIInChI=1S/C21H21ClN2O6S/c1-3-30-20(25)18-17(12-31(27,28)16-9-7-14(22)8-10-16)23-21(26)24-19(18)13-5-4-6-15(11-13)29-2/h4-11,19H,3,12H2,1-2H3,(H2,23,24,26)
InChIKeyBLVYHJCMQUVACS-UHFFFAOYSA-N
XLogP2.99
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
ethyl (4S)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666685
ethyl (4S)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299902
ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299920
ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666759
ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257587
ethyl (4S)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691118
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)-6-(benzenesulfonylmethyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299886
ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666723
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299907

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 16798705) is ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1c1cccc(OC)c1.
What is the InChIKey of ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BLVYHJCMQUVACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6S/c1-3-30-20(25)18-17(12-31(27,28)16-9-7-14(22)8-10-16)23-21(26)24-19(18)13-5-4-6-15(11-13)29-2/h4-11,19H,3,12H2,1-2H3,(H2,23,24,26).
What are the key properties of ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 464.93 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 16798705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).