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

C20H17Cl2FN2O5S — CID 41299920

IUPACethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2FN2O5S/c1-2-30-19(26)17-16(10-31(28,29)13-7-8-15(23)14(22)9-13)24-20(27)25-18(17)11-3-5-12(21)6-4-11/h3-9,18H,2,10H2,1H3,(H2,24,25,27)/t18-/m0/s1
InChIKeyRIFXHYXDCQFUQR-SFHVURJKSA-N
MW487.34 g/mol
LogP3.78
Rot. Bonds6

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

ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41299920) has the molecular formula C20H17Cl2FN2O5S and a molecular weight of 487.34 g/mol. Its IUPAC name is ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41299920
Molecular FormulaC20H17Cl2FN2O5S
Molecular Weight487.34 g/mol
Exact Mass486.02
IUPAC Nameethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2FN2O5S/c1-2-30-19(26)17-16(10-31(28,29)13-7-8-15(23)14(22)9-13)24-20(27)25-18(17)11-3-5-12(21)6-4-11/h3-9,18H,2,10H2,1H3,(H2,24,25,27)/t18-/m0/s1
InChIKeyRIFXHYXDCQFUQR-SFHVURJKSA-N
XLogP3.78
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798722
ethyl (4R)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92654958
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-[(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 6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257629
ethyl 6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798715
ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257587
ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666759

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41299920) is ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RIFXHYXDCQFUQR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O5S/c1-2-30-19(26)17-16(10-31(28,29)13-7-8-15(23)14(22)9-13)24-20(27)25-18(17)11-3-5-12(21)6-4-11/h3-9,18H,2,10H2,1H3,(H2,24,25,27)/t18-/m0/s1.
What are the key properties of ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 487.34 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41299920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).