ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C26H31FN4O5S — CID 93139900

IUPACethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)CC2)N(CC)C(=O)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H31FN4O5S/c1-3-31-22(18-29-14-16-30(17-15-29)37(34,35)21-8-6-5-7-9-21)23(25(32)36-4-2)24(28-26(31)33)19-10-12-20(27)13-11-19/h5-13,24H,3-4,14-18H2,1-2H3,(H,28,33)/t24-/m0/s1
InChIKeyFHAGVWCLFXDATG-DEOSSOPVSA-N
MW530.62 g/mol
LogP2.74
Rot. Bonds8

About ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139900) has the molecular formula C26H31FN4O5S and a molecular weight of 530.62 g/mol. Its IUPAC name is ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93139900
Molecular FormulaC26H31FN4O5S
Molecular Weight530.62 g/mol
Exact Mass530.20
IUPAC Nameethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)CC2)N(CC)C(=O)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H31FN4O5S/c1-3-31-22(18-29-14-16-30(17-15-29)37(34,35)21-8-6-5-7-9-21)23(25(32)36-4-2)24(28-26(31)33)19-10-12-20(27)13-11-19/h5-13,24H,3-4,14-18H2,1-2H3,(H,28,33)/t24-/m0/s1
InChIKeyFHAGVWCLFXDATG-DEOSSOPVSA-N
XLogP2.74
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822911
ethyl 4-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823648
ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 28575200
ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139700
ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42822484
ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-oxo-3-prop-2-enyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823916
ethyl 3-ethyl-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 17025222
ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823689
ethyl 6-(3,5-dimethoxyphenyl)-3-ethyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823308
ethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139709
ethyl (6S)-4-[[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129424536
ethyl 3-ethyl-4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 17025126

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93139900) is ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)CC2)N(CC)C(=O)N[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FHAGVWCLFXDATG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31FN4O5S/c1-3-31-22(18-29-14-16-30(17-15-29)37(34,35)21-8-6-5-7-9-21)23(25(32)36-4-2)24(28-26(31)33)19-10-12-20(27)13-11-19/h5-13,24H,3-4,14-18H2,1-2H3,(H,28,33)/t24-/m0/s1.
What are the key properties of ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 530.62 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).