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

C63H85N9O10 — CID 158084452

About 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

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 (PubChem CID 158084452) has the molecular formula C63H85N9O10 and a molecular weight of 1128.43 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158084452
• Molecular Formula: C63H85N9O10
• Molecular Weight: 1128.43 g/mol
• Exact Mass: 1127.64
• IUPAC Name: 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
• SMILES: CC(C)C1(Cc2ncc(C(=O)CO)cn2)CCN(C(=O)OCc2ccccc2)CC1.CCOC(=O)c1cnc(CC2(C(C)C)CCN(C(=O)OCc3ccccc3)CC2)nc1.CCOC(=O)c1cnc(CC2(C(C)C)CCNCC2)nc1
• InChI: InChI=1S/C24H31N3O4.C23H29N3O4.C16H25N3O2/c1-4-30-22(28)20-15-25-21(26-16-20)14-24(18(2)3)10-12-27(13-11-24)23(29)31-17-19-8-6-5-7-9-19;1-17(2)23(12-21-24-13-19(14-25-21)20(28)15-27)8-10-26(11-9-23)22(29)30-16-18-6-4-3-5-7-18;1-4-21-15(20)13-10-18-14(19-11-13)9-16(12(2)3)5-7-17-8-6-16/h5-9,15-16,18H,4,10-14,17H2,1-3H3;3-7,13-14,17,27H,8-12,15-16H2,1-2H3;10-12,17H,4-9H2,1-3H3
• InChIKey: FNIMKCAZFGQDAC-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 238.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.43
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)C1(Cc2ncc(C(=O)CO)cn2)CCN(C(=O)OCc2ccccc2)CC1.CCOC(=O)c1cnc(CC2(C(C)C)CCN(C(=O)OCc3ccccc3)CC2)nc1.CCOC(=O)c1cnc(CC2(C(C)C)CCNCC2)nc1.

What is the InChIKey of 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?

The InChIKey is FNIMKCAZFGQDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4.C23H29N3O4.C16H25N3O2/c1-4-30-22(28)20-15-25-21(26-16-20)14-24(18(2)3)10-12-27(13-11-24)23(29)31-17-19-8-6-5-7-9-19;1-17(2)23(12-21-24-13-19(14-25-21)20(28)15-27)8-10-26(11-9-23)22(29)30-16-18-6-4-3-5-7-18;1-4-21-15(20)13-10-18-14(19-11-13)9-16(12(2)3)5-7-17-8-6-16/h5-9,15-16,18H,4,10-14,17H2,1-3H3;3-7,13-14,17,27H,8-12,15-16H2,1-2H3;10-12,17H,4-9H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 1128.43 g/mol, XLogP of 9.76, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158084452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).