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

C68H75N9O6 — CID 158186500

IUPAC1-[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
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(c3ccccc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(c3ccccc3)CC2)nc1
InChIInChI=1S/C25H27N3O2.C24H25N3O2.C19H23N3O2/c1-2-30-24(29)20-18-26-23(27-19-20)17-25(21-9-5-3-6-10-21)13-15-28(16-14-25)22-11-7-4-8-12-22;28-18-22(29)19-16-25-23(26-17-19)15-24(20-7-3-1-4-8-20)11-13-27(14-12-24)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/h3-12,18-19H,2,13-17H2,1H3;1-10,16-17,28H,11-15,18H2;3-7,13-14,20H,2,8-12H2,1H3
InChIKeyFZEXKMWFHNKUST-UHFFFAOYSA-N
MW1114.41 g/mol
LogP10.38
Rot. Bonds17

About 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

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 (PubChem CID 158186500) has the molecular formula C68H75N9O6 and a molecular weight of 1114.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158186500
Molecular FormulaC68H75N9O6
Molecular Weight1114.41 g/mol
Exact Mass1113.58
IUPAC Name1-[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
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(c3ccccc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(c3ccccc3)CC2)nc1
InChIInChI=1S/C25H27N3O2.C24H25N3O2.C19H23N3O2/c1-2-30-24(29)20-18-26-23(27-19-20)17-25(21-9-5-3-6-10-21)13-15-28(16-14-25)22-11-7-4-8-12-22;28-18-22(29)19-16-25-23(26-17-19)15-24(20-7-3-1-4-8-20)11-13-27(14-12-24)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/h3-12,18-19H,2,13-17H2,1H3;1-10,16-17,28H,11-15,18H2;3-7,13-14,20H,2,8-12H2,1H3
InChIKeyFZEXKMWFHNKUST-UHFFFAOYSA-N
XLogP10.38
TPSA185.75 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.41
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(c3ccccc3)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(c3ccccc3)CC2)nc1.
What is the InChIKey of 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?
The InChIKey is FZEXKMWFHNKUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2.C24H25N3O2.C19H23N3O2/c1-2-30-24(29)20-18-26-23(27-19-20)17-25(21-9-5-3-6-10-21)13-15-28(16-14-25)22-11-7-4-8-12-22;28-18-22(29)19-16-25-23(26-17-19)15-24(20-7-3-1-4-8-20)11-13-27(14-12-24)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/h3-12,18-19H,2,13-17H2,1H3;1-10,16-17,28H,11-15,18H2;3-7,13-14,20H,2,8-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1114.41 g/mol, XLogP of 10.38, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158186500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).