ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate

C36H38N4O5 — CID 123647219

About ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate

ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate (PubChem CID 123647219) has the molecular formula C36H38N4O5 and a molecular weight of 607.73 g/mol. Its IUPAC name is ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate
• PubChem CID: 123647219
• Molecular Formula: C36H38N4O5
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.29
• IUPAC Name: ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate
• SMILES: [2H]C(NC(=O)c1nc(CC2CCN(c3ccc(-c4ccc(C=O)cc4)cc3)CC2)nc(C)c1OCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C36H38N4O5/c1-3-44-33(42)22-37-36(43)34-35(45-24-28-7-5-4-6-8-28)25(2)38-32(39-34)21-26-17-19-40(20-18-26)31-15-13-30(14-16-31)29-11-9-27(23-41)10-12-29/h4-16,23,26H,3,17-22,24H2,1-2H3,(H,37,43)/i22D
• InChIKey: FEHREIWPTOMCQJ-JDANMYFYSA-N
• XLogP: 5.60
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate?

The IUPAC name of ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate (CID 123647219) is ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate.

What is the SMILES notation for ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate?

The canonical SMILES for ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate is [2H]C(NC(=O)c1nc(CC2CCN(c3ccc(-c4ccc(C=O)cc4)cc3)CC2)nc(C)c1OCc1ccccc1)C(=O)OCC.

What is the InChIKey of ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate?

The InChIKey is FEHREIWPTOMCQJ-JDANMYFYSA-N. The full InChI is InChI=1S/C36H38N4O5/c1-3-44-33(42)22-37-36(43)34-35(45-24-28-7-5-4-6-8-28)25(2)38-32(39-34)21-26-17-19-40(20-18-26)31-15-13-30(14-16-31)29-11-9-27(23-41)10-12-29/h4-16,23,26H,3,17-22,24H2,1-2H3,(H,37,43)/i22D.

What are the key properties of ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate?

ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate has a molecular weight of 607.73 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate is sourced from PubChem (CID 123647219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).