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

C26H32N4O5S — CID 93139709

IUPACethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)CC2)N(C)C(=O)N[C@@H]1c1cccc(C)c1
InChIInChI=1S/C26H32N4O5S/c1-4-35-25(31)23-22(28(3)26(32)27-24(23)20-10-8-9-19(2)17-20)18-29-13-15-30(16-14-29)36(33,34)21-11-6-5-7-12-21/h5-12,17,24H,4,13-16,18H2,1-3H3,(H,27,32)/t24-/m1/s1
InChIKeyHGWBVTGJHPHQOG-XMMPIXPASA-N
MW512.63 g/mol
LogP2.51
Rot. Bonds7

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

ethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139709) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is ethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93139709
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Nameethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)CC2)N(C)C(=O)N[C@@H]1c1cccc(C)c1
InChIInChI=1S/C26H32N4O5S/c1-4-35-25(31)23-22(28(3)26(32)27-24(23)20-10-8-9-19(2)17-20)18-29-13-15-30(16-14-29)36(33,34)21-11-6-5-7-12-21/h5-12,17,24H,4,13-16,18H2,1-3H3,(H,27,32)/t24-/m1/s1
InChIKeyHGWBVTGJHPHQOG-XMMPIXPASA-N
XLogP2.51
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823689
ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139242
ethyl (6S)-4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139627
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 6-(3-methylphenyl)-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823692
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822445
ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139900
ethyl (6R)-4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139620
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-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139092
ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822446

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93139709) is ethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)CC2)N(C)C(=O)N[C@@H]1c1cccc(C)c1.
What is the InChIKey of ethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HGWBVTGJHPHQOG-XMMPIXPASA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-4-35-25(31)23-22(28(3)26(32)27-24(23)20-10-8-9-19(2)17-20)18-29-13-15-30(16-14-29)36(33,34)21-11-6-5-7-12-21/h5-12,17,24H,4,13-16,18H2,1-3H3,(H,27,32)/t24-/m1/s1.
What are the key properties of ethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 512.63 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).