benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate

C53H57N7O7 — CID 157117287

About benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate

benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate (PubChem CID 157117287) has the molecular formula C53H57N7O7 and a molecular weight of 904.08 g/mol. Its IUPAC name is benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
• PubChem CID: 157117287
• Molecular Formula: C53H57N7O7
• Molecular Weight: 904.08 g/mol
• Exact Mass: 903.43
• IUPAC Name: benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.NCC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1
• InChI: InChI=1S/C27H29N3O4.C26H28N4O3/c1-2-33-25(31)22-18-28-24(29-19-22)17-27(23-11-7-4-8-12-23)13-15-30(16-14-27)26(32)34-20-21-9-5-3-6-10-21;27-16-23(31)21-17-28-24(29-18-21)15-26(22-9-5-2-6-10-22)11-13-30(14-12-26)25(32)33-19-20-7-3-1-4-8-20/h3-12,18-19H,2,13-17,20H2,1H3;1-10,17-18H,11-16,19,27H2
• InChIKey: AHOBWDLHMRZMNY-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 180.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.08
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?

The IUPAC name of benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate (CID 157117287) is benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate.

What is the SMILES notation for benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?

The canonical SMILES for benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.NCC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.

What is the InChIKey of benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?

The InChIKey is AHOBWDLHMRZMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4.C26H28N4O3/c1-2-33-25(31)22-18-28-24(29-19-22)17-27(23-11-7-4-8-12-23)13-15-30(16-14-27)26(32)34-20-21-9-5-3-6-10-21;27-16-23(31)21-17-28-24(29-18-21)15-26(22-9-5-2-6-10-22)11-13-30(14-12-26)25(32)33-19-20-7-3-1-4-8-20/h3-12,18-19H,2,13-17,20H2,1H3;1-10,17-18H,11-16,19,27H2.

What are the key properties of benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?

benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate has a molecular weight of 904.08 g/mol, XLogP of 8.10, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 157117287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).