1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide

C26H35ClN6O4 — CID 168963638

About 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide

1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide (PubChem CID 168963638) has the molecular formula C26H35ClN6O4 and a molecular weight of 531.06 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide.

Molecular Properties

• Compound Name: 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide
• PubChem CID: 168963638
• Molecular Formula: C26H35ClN6O4
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.24
• IUPAC Name: 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide
• SMILES: CNC=O.Cn1c(=O)n(C2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)c2ccccc21
• InChI: InChI=1S/C24H30ClN5O3.C2H5NO/c1-28-20-6-2-3-7-21(20)29(24(28)32)17-8-10-18(11-9-17)30-23(31)22(25)19(14-27-30)26-13-16-5-4-12-33-15-16;1-3-2-4/h2-3,6-7,14,16-18,26H,4-5,8-13,15H2,1H3;2H,1H3,(H,3,4)
• InChIKey: JTQKIKDCMXDDMD-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 112.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide?

The IUPAC name of 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide (CID 168963638) is 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide.

What is the SMILES notation for 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide?

The canonical SMILES for 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide is CNC=O.Cn1c(=O)n(C2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)c2ccccc21.

What is the InChIKey of 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide?

The InChIKey is JTQKIKDCMXDDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3.C2H5NO/c1-28-20-6-2-3-7-21(20)29(24(28)32)17-8-10-18(11-9-17)30-23(31)22(25)19(14-27-30)26-13-16-5-4-12-33-15-16;1-3-2-4/h2-3,6-7,14,16-18,26H,4-5,8-13,15H2,1H3;2H,1H3,(H,3,4).

What are the key properties of 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide?

1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide has a molecular weight of 531.06 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide is sourced from PubChem (CID 168963638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).