disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite

C26H36N5Na2O4P — CID 144722612

About disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite

disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite (PubChem CID 144722612) has the molecular formula C26H36N5Na2O4P and a molecular weight of 559.56 g/mol. Its IUPAC name is disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite.

Molecular Properties

• Compound Name: disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite
• PubChem CID: 144722612
• Molecular Formula: C26H36N5Na2O4P
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.23
• IUPAC Name: disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite
• SMILES: Cc1ccc(CNc2nc(N3CCC4(CC4)C3)ncc2C(=O)NC2CCCCC2)cc1C.[Na+].[Na+].[O-]P([O-])O
• InChI: InChI=1S/C26H35N5O.2Na.HO3P/c1-18-8-9-20(14-19(18)2)15-27-23-22(24(32)29-21-6-4-3-5-7-21)16-28-25(30-23)31-13-12-26(17-31)10-11-26;;;1-4(2)3/h8-9,14,16,21H,3-7,10-13,15,17H2,1-2H3,(H,29,32)(H,27,28,30);;;1H/q;2*+1;-2
• InChIKey: UPOPFFLZMZDVPV-UHFFFAOYSA-N
• XLogP: -3.31
• TPSA: 136.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite?

The IUPAC name of disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite (CID 144722612) is disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite.

What is the SMILES notation for disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite?

The canonical SMILES for disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite is Cc1ccc(CNc2nc(N3CCC4(CC4)C3)ncc2C(=O)NC2CCCCC2)cc1C.[Na+].[Na+].[O-]P([O-])O.

What is the InChIKey of disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite?

The InChIKey is UPOPFFLZMZDVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O.2Na.HO3P/c1-18-8-9-20(14-19(18)2)15-27-23-22(24(32)29-21-6-4-3-5-7-21)16-28-25(30-23)31-13-12-26(17-31)10-11-26;;;1-4(2)3/h8-9,14,16,21H,3-7,10-13,15,17H2,1-2H3,(H,29,32)(H,27,28,30);;;1H/q;2*+1;-2.

What are the key properties of disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite?

disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite has a molecular weight of 559.56 g/mol, XLogP of -3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite is sourced from PubChem (CID 144722612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).