4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide

C22H35N7O — CID 45488991

IUPAC4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCn2ccnc2)nc1NCC1CCCCC1
InChIInChI=1S/C22H35N7O/c1-17(2)13-26-21(30)19-15-27-22(24-9-6-11-29-12-10-23-16-29)28-20(19)25-14-18-7-4-3-5-8-18/h10,12,15-18H,3-9,11,13-14H2,1-2H3,(H,26,30)(H2,24,25,27,28)
InChIKeySBCXCUYNESSRLU-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.55
Rot. Bonds11

About 4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide

4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 45488991) has the molecular formula C22H35N7O and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID45488991
Molecular FormulaC22H35N7O
Molecular Weight413.57 g/mol
Exact Mass413.29
IUPAC Name4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCn2ccnc2)nc1NCC1CCCCC1
InChIInChI=1S/C22H35N7O/c1-17(2)13-26-21(30)19-15-27-22(24-9-6-11-29-12-10-23-16-29)28-20(19)25-14-18-7-4-3-5-8-18/h10,12,15-18H,3-9,11,13-14H2,1-2H3,(H,26,30)(H2,24,25,27,28)
InChIKeySBCXCUYNESSRLU-UHFFFAOYSA-N
XLogP3.55
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 45488991) is 4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is CC(C)CNC(=O)c1cnc(NCCCn2ccnc2)nc1NCC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is SBCXCUYNESSRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O/c1-17(2)13-26-21(30)19-15-27-22(24-9-6-11-29-12-10-23-16-29)28-20(19)25-14-18-7-4-3-5-8-18/h10,12,15-18H,3-9,11,13-14H2,1-2H3,(H,26,30)(H2,24,25,27,28).
What are the key properties of 4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).