4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-2-[4-(isocyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide

C27H36N8O3 — CID 123757217

About 4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-2-[4-(isocyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide

4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-2-[4-(isocyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 123757217) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-2-[4-(isocyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-2-[4-(isocyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide
• PubChem CID: 123757217
• Molecular Formula: C27H36N8O3
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.29
• IUPAC Name: 4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-2-[4-(isocyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide
• SMILES: [H]/N=C/c1nc(N2CCC(C[N+]#[C-])CC2)nc(Nc2ccc(OCCN3CCC(C)(O)CC3)cc2)c1C(N)=O
• InChI: InChI=1S/C27H36N8O3/c1-27(37)9-13-34(14-10-27)15-16-38-21-5-3-20(4-6-21)31-25-23(24(29)36)22(17-28)32-26(33-25)35-11-7-19(8-12-35)18-30-2/h3-6,17,19,28,37H,7-16,18H2,1H3,(H2,29,36)(H,31,32,33)/b28-17+
• InChIKey: DIEGSKARCJUTEK-OGLMXYFKSA-N
• XLogP: 2.68
• TPSA: 145.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-2-[4-(isocyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?

The IUPAC name of 4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-2-[4-(isocyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide (CID 123757217) is 4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-2-[4-(isocyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-2-[4-(isocyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-2-[4-(isocyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(C[N+]#[C-])CC2)nc(Nc2ccc(OCCN3CCC(C)(O)CC3)cc2)c1C(N)=O.

What is the InChIKey of 4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-2-[4-(isocyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?

The InChIKey is DIEGSKARCJUTEK-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-27(37)9-13-34(14-10-27)15-16-38-21-5-3-20(4-6-21)31-25-23(24(29)36)22(17-28)32-26(33-25)35-11-7-19(8-12-35)18-30-2/h3-6,17,19,28,37H,7-16,18H2,1H3,(H2,29,36)(H,31,32,33)/b28-17+.

What are the key properties of 4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-2-[4-(isocyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?

4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-2-[4-(isocyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 520.64 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-2-[4-(isocyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 123757217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).