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

C25H30N4O5S — CID 93139700

IUPACethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)CC2)N(C)C(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C25H30N4O5S/c1-3-34-24(30)22-21(27(2)25(31)26-23(22)19-10-6-4-7-11-19)18-28-14-16-29(17-15-28)35(32,33)20-12-8-5-9-13-20/h4-13,23H,3,14-18H2,1-2H3,(H,26,31)/t23-/m0/s1
InChIKeyLVTCCFOCTRBQGH-QHCPKHFHSA-N
MW498.61 g/mol
LogP2.21
Rot. Bonds7

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

ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139700) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93139700
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Nameethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)CC2)N(C)C(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C25H30N4O5S/c1-3-34-24(30)22-21(27(2)25(31)26-23(22)19-10-6-4-7-11-19)18-28-14-16-29(17-15-28)35(32,33)20-12-8-5-9-13-20/h4-13,23H,3,14-18H2,1-2H3,(H,26,31)/t23-/m0/s1
InChIKeyLVTCCFOCTRBQGH-QHCPKHFHSA-N
XLogP2.21
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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)-6-(4-methoxyphenyl)-3-methyl-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98432708
ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139900
ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822911
ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 28575200
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]-6-(3-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823689
ethyl (6R)-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139547
ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139897
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 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)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139242

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 93139700) is ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)CC2)N(C)C(=O)N[C@H]1c1ccccc1.
What is the InChIKey of ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LVTCCFOCTRBQGH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-3-34-24(30)22-21(27(2)25(31)26-23(22)19-10-6-4-7-11-19)18-28-14-16-29(17-15-28)35(32,33)20-12-8-5-9-13-20/h4-13,23H,3,14-18H2,1-2H3,(H,26,31)/t23-/m0/s1.
What are the key properties of ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 2.21, 7 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-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).