ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H18F2N2O5S — CID 46257587

IUPACethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N2O5S/c1-2-29-19(25)17-16(11-30(27,28)13-6-4-3-5-7-13)23-20(26)24-18(17)12-8-9-14(21)15(22)10-12/h3-10,18H,2,11H2,1H3,(H2,23,24,26)
InChIKeyOXONHZFZETWDDX-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.61
Rot. Bonds6

About ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46257587) has the molecular formula C20H18F2N2O5S and a molecular weight of 436.44 g/mol. Its IUPAC name is ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46257587
Molecular FormulaC20H18F2N2O5S
Molecular Weight436.44 g/mol
Exact Mass436.09
IUPAC Nameethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N2O5S/c1-2-29-19(25)17-16(11-30(27,28)13-6-4-3-5-7-13)23-20(26)24-18(17)12-8-9-14(21)15(22)10-12/h3-10,18H,2,11H2,1H3,(H2,23,24,26)
InChIKeyOXONHZFZETWDDX-UHFFFAOYSA-N
XLogP2.61
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4S)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666685
ethyl (4R)-6-(benzenesulfonylmethyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299886
ethyl (4S)-6-[(4-fluorophenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666749
ethyl 4-(3-chlorophenyl)-6-[(4-chlorophenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18559152
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 (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666723
ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798721
ethyl 6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257629
ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798705
ethyl (4R)-6-(benzenesulfonylmethyl)-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92505907
methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257652

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46257587) is ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OXONHZFZETWDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O5S/c1-2-29-19(25)17-16(11-30(27,28)13-6-4-3-5-7-13)23-20(26)24-18(17)12-8-9-14(21)15(22)10-12/h3-10,18H,2,11H2,1H3,(H2,23,24,26).
What are the key properties of ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 436.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46257587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).