2-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid

C32H40N6O5 — CID 123225797

About 2-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid

2-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid (PubChem CID 123225797) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid
• PubChem CID: 123225797
• Molecular Formula: C32H40N6O5
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.31
• IUPAC Name: 2-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid
• SMILES: CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ncc(C(=O)O)cn1
• InChI: InChI=1S/C32H40N6O5/c1-37(29(39)14-6-3-9-17-33-31-34-22-25(23-35-31)30(40)41)20-21-38-18-15-26(16-19-38)43-32(42)36-28-13-8-7-12-27(28)24-10-4-2-5-11-24/h2,4-5,7-8,10-13,22-23,26H,3,6,9,14-21H2,1H3,(H,36,42)(H,40,41)(H,33,34,35)
• InChIKey: WASOCHRQKJEKEZ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 136.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid (CID 123225797) is 2-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ncc(C(=O)O)cn1.

What is the InChIKey of 2-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid?

The InChIKey is WASOCHRQKJEKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-37(29(39)14-6-3-9-17-33-31-34-22-25(23-35-31)30(40)41)20-21-38-18-15-26(16-19-38)43-32(42)36-28-13-8-7-12-27(28)24-10-4-2-5-11-24/h2,4-5,7-8,10-13,22-23,26H,3,6,9,14-21H2,1H3,(H,36,42)(H,40,41)(H,33,34,35).

What are the key properties of 2-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid?

2-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 588.71 g/mol, XLogP of 4.99, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 123225797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).