ethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

C70H79N9O10S2 — CID 157305466

IUPACethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.Cc1ccc(S(=O)(=O)N2CCC(Cc3ncc(C(=O)CO)cn3)(c3ccccc3)CC2)cc1
InChIInChI=1S/C26H29N3O4S.C25H27N3O4S.C19H23N3O2/c1-3-33-25(30)21-18-27-24(28-19-21)17-26(22-7-5-4-6-8-22)13-15-29(16-14-26)34(31,32)23-11-9-20(2)10-12-23;1-19-7-9-22(10-8-19)33(31,32)28-13-11-25(12-14-28,21-5-3-2-4-6-21)15-24-26-16-20(17-27-24)23(30)18-29;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h4-12,18-19H,3,13-17H2,1-2H3;2-10,16-17,29H,11-15,18H2,1H3;3-7,13-14,20H,2,8-12H2,1H3
InChIKeyBCKIZLQVHKMSKR-UHFFFAOYSA-N
MW1270.59 g/mol
LogP9.37
Rot. Bonds19

About ethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

ethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 157305466) has the molecular formula C70H79N9O10S2 and a molecular weight of 1270.59 g/mol. Its IUPAC name is ethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Nameethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
PubChem CID157305466
Molecular FormulaC70H79N9O10S2
Molecular Weight1270.59 g/mol
Exact Mass1269.54
IUPAC Nameethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.Cc1ccc(S(=O)(=O)N2CCC(Cc3ncc(C(=O)CO)cn3)(c3ccccc3)CC2)cc1
InChIInChI=1S/C26H29N3O4S.C25H27N3O4S.C19H23N3O2/c1-3-33-25(30)21-18-27-24(28-19-21)17-26(22-7-5-4-6-8-22)13-15-29(16-14-26)34(31,32)23-11-9-20(2)10-12-23;1-19-7-9-22(10-8-19)33(31,32)28-13-11-25(12-14-28,21-5-3-2-4-6-21)15-24-26-16-20(17-27-24)23(30)18-29;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h4-12,18-19H,3,13-17H2,1-2H3;2-10,16-17,29H,11-15,18H2,1H3;3-7,13-14,20H,2,8-12H2,1H3
InChIKeyBCKIZLQVHKMSKR-UHFFFAOYSA-N
XLogP9.37
TPSA254.03 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.59
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze ethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone with MolForge

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Related Compounds

Ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
CID 158793204
1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
CID 160343102
1-[2-[[1-(Benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
CID 157365194
Benzyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-propan-2-ylpiperidine-1-carboxylate;ethyl 2-[(1-phenylmethoxycarbonyl-4-propan-2-ylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
CID 158084452
CID 158135551
CID 158135551
1-[2-[(1,4-Diphenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[(1,4-diphenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
CID 158186500
ethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-methyl-N,4-diphenylpiperidine-1-carboxamide
CID 158349500
N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
CID 158440951
N-hydroxy-2-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carboxamide;2-hydroxy-1-[2-[2-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethyl]pyrimidin-5-yl]ethanone;N-hydroxy-2-[(1-naphthalen-2-ylsulfonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide;N-hydroxy-2-[[1-(4-phenylphenyl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 158751237
ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide
CID 158880386
ethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide
CID 159136208
ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carbothioamide;2-hydroxy-1-[2-[(1-phenylcyclohexyl)methyl]pyrimidin-5-yl]ethanone
CID 159729928

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of ethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (CID 157305466) is ethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for ethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for ethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.Cc1ccc(S(=O)(=O)N2CCC(Cc3ncc(C(=O)CO)cn3)(c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
The InChIKey is BCKIZLQVHKMSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S.C25H27N3O4S.C19H23N3O2/c1-3-33-25(30)21-18-27-24(28-19-21)17-26(22-7-5-4-6-8-22)13-15-29(16-14-26)34(31,32)23-11-9-20(2)10-12-23;1-19-7-9-22(10-8-19)33(31,32)28-13-11-25(12-14-28,21-5-3-2-4-6-21)15-24-26-16-20(17-27-24)23(30)18-29;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h4-12,18-19H,3,13-17H2,1-2H3;2-10,16-17,29H,11-15,18H2,1H3;3-7,13-14,20H,2,8-12H2,1H3.
What are the key properties of ethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
ethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 1270.59 g/mol, XLogP of 9.37, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 157305466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).