1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C25H33ClN8O2 — CID 135610017

About 1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 135610017) has the molecular formula C25H33ClN8O2 and a molecular weight of 513.05 g/mol. Its IUPAC name is 1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
• PubChem CID: 135610017
• Molecular Formula: C25H33ClN8O2
• Molecular Weight: 513.05 g/mol
• Exact Mass: 512.24
• IUPAC Name: 1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
• SMILES: Cc1cc(C)nc(/N=C(\NC(=O)Nc2ccc(Cl)cc2)N2CCC(C(N)=O)(N3CCCCC3)CC2)n1
• InChI: InChI=1S/C25H33ClN8O2/c1-17-16-18(2)29-22(28-17)31-23(32-24(36)30-20-8-6-19(26)7-9-20)33-14-10-25(11-15-33,21(27)35)34-12-4-3-5-13-34/h6-9,16H,3-5,10-15H2,1-2H3,(H2,27,35)(H2,28,29,30,31,32,36)
• InChIKey: JLUIHONLAOQSKF-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 128.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.05
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?

The IUPAC name of 1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 135610017) is 1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?

The canonical SMILES for 1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide is Cc1cc(C)nc(/N=C(\NC(=O)Nc2ccc(Cl)cc2)N2CCC(C(N)=O)(N3CCCCC3)CC2)n1.

What is the InChIKey of 1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?

The InChIKey is JLUIHONLAOQSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN8O2/c1-17-16-18(2)29-22(28-17)31-23(32-24(36)30-20-8-6-19(26)7-9-20)33-14-10-25(11-15-33,21(27)35)34-12-4-3-5-13-34/h6-9,16H,3-5,10-15H2,1-2H3,(H2,27,35)(H2,28,29,30,31,32,36).

What are the key properties of 1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?

1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 513.05 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 135610017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).