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

C63H71N9O6S — CID 159729928

About 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

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 (PubChem CID 159729928) has the molecular formula C63H71N9O6S and a molecular weight of 1082.39 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159729928
• Molecular Formula: C63H71N9O6S
• Molecular Weight: 1082.39 g/mol
• Exact Mass: 1081.52
• IUPAC Name: 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
• SMILES: CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCCCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=S)Nc3ccccc3)CC2)nc1
• InChI: InChI=1S/C25H26N4O2S.C19H23N3O2.C19H22N2O2/c30-18-22(31)19-16-26-23(27-17-19)15-25(20-7-3-1-4-8-20)11-13-29(14-12-25)24(32)28-21-9-5-2-6-10-21;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;22-14-17(23)15-12-20-18(21-13-15)11-19(9-5-2-6-10-19)16-7-3-1-4-8-16/h1-10,16-17,30H,11-15,18H2,(H,28,32);3-7,13-14,20H,2,8-12H2,1H3;1,3-4,7-8,12-13,22H,2,5-6,9-11,14H2
• InChIKey: NBCMKQDQFYGXOW-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 205.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.39
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCCCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=S)Nc3ccccc3)CC2)nc1.

What is the InChIKey of 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?

The InChIKey is NBCMKQDQFYGXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S.C19H23N3O2.C19H22N2O2/c30-18-22(31)19-16-26-23(27-17-19)15-25(20-7-3-1-4-8-20)11-13-29(14-12-25)24(32)28-21-9-5-2-6-10-21;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;22-14-17(23)15-12-20-18(21-13-15)11-19(9-5-2-6-10-19)16-7-3-1-4-8-16/h1-10,16-17,30H,11-15,18H2,(H,28,32);3-7,13-14,20H,2,8-12H2,1H3;1,3-4,7-8,12-13,22H,2,5-6,9-11,14H2.

What are the key properties of 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?

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 has a molecular weight of 1082.39 g/mol, XLogP of 9.24, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159729928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).