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

C26H36N8O2 — CID 135610016

IUPAC1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCc1ccc(NC(=O)N/C(=N\c2nc(C)cc(C)n2)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1
InChIInChI=1S/C26H36N8O2/c1-18-7-9-21(10-8-18)30-25(36)32-24(31-23-28-19(2)17-20(3)29-23)33-15-11-26(12-16-33,22(27)35)34-13-5-4-6-14-34/h7-10,17H,4-6,11-16H2,1-3H3,(H2,27,35)(H2,28,29,30,31,32,36)
InChIKeyCXRWEXUERLWWHK-UHFFFAOYSA-N
MW492.63 g/mol
LogP3.02
Rot. Bonds4

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

1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 135610016) has the molecular formula C26H36N8O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID135610016
Molecular FormulaC26H36N8O2
Molecular Weight492.63 g/mol
Exact Mass492.30
IUPAC Name1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCc1ccc(NC(=O)N/C(=N\c2nc(C)cc(C)n2)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1
InChIInChI=1S/C26H36N8O2/c1-18-7-9-21(10-8-18)30-25(36)32-24(31-23-28-19(2)17-20(3)29-23)33-15-11-26(12-16-33,22(27)35)34-13-5-4-6-14-34/h7-10,17H,4-6,11-16H2,1-3H3,(H2,27,35)(H2,28,29,30,31,32,36)
InChIKeyCXRWEXUERLWWHK-UHFFFAOYSA-N
XLogP3.02
TPSA128.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 135610016) is 1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide is Cc1ccc(NC(=O)N/C(=N\c2nc(C)cc(C)n2)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1.
What is the InChIKey of 1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is CXRWEXUERLWWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O2/c1-18-7-9-21(10-8-18)30-25(36)32-24(31-23-28-19(2)17-20(3)29-23)33-15-11-26(12-16-33,22(27)35)34-13-5-4-6-14-34/h7-10,17H,4-6,11-16H2,1-3H3,(H2,27,35)(H2,28,29,30,31,32,36).
What are the key properties of 1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 492.63 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 135610016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).