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

C21H20F2N2O5S — CID 92666759

IUPACethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(C)c2)NC(=O)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H20F2N2O5S/c1-3-30-20(26)18-17(11-31(28,29)15-7-8-16(23)12(2)9-15)24-21(27)25-19(18)13-5-4-6-14(22)10-13/h4-10,19H,3,11H2,1-2H3,(H2,24,25,27)/t19-/m0/s1
InChIKeySHONPVORMAXUQP-IBGZPJMESA-N
MW450.46 g/mol
LogP2.92
Rot. Bonds6

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

ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92666759) has the molecular formula C21H20F2N2O5S and a molecular weight of 450.46 g/mol. Its IUPAC name is ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID92666759
Molecular FormulaC21H20F2N2O5S
Molecular Weight450.46 g/mol
Exact Mass450.11
IUPAC Nameethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(C)c2)NC(=O)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H20F2N2O5S/c1-3-30-20(26)18-17(11-31(28,29)15-7-8-16(23)12(2)9-15)24-21(27)25-19(18)13-5-4-6-14(22)10-13/h4-10,19H,3,11H2,1-2H3,(H2,24,25,27)/t19-/m0/s1
InChIKeySHONPVORMAXUQP-IBGZPJMESA-N
XLogP2.92
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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 (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666723
ethyl (4S)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666685
ethyl 6-(benzenesulfonylmethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257587
ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299920
ethyl 6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798715
ethyl 6-[(4-chlorophenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798705
ethyl (4S)-6-[(4-fluorophenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666749
ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798721
ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46506884
ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666716
ethyl (4R)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92654958

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92666759) is ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(C)c2)NC(=O)N[C@H]1c1cccc(F)c1.
What is the InChIKey of ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SHONPVORMAXUQP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20F2N2O5S/c1-3-30-20(26)18-17(11-31(28,29)15-7-8-16(23)12(2)9-15)24-21(27)25-19(18)13-5-4-6-14(22)10-13/h4-10,19H,3,11H2,1-2H3,(H2,24,25,27)/t19-/m0/s1.
What are the key properties of ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 450.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92666759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).