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

C21H27N7O — CID 45488775

IUPAC4-anilino-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCn2ccnc2)nc1Nc1ccccc1
InChIInChI=1S/C21H27N7O/c1-16(2)13-24-20(29)18-14-25-21(23-9-6-11-28-12-10-22-15-28)27-19(18)26-17-7-4-3-5-8-17/h3-5,7-8,10,12,14-16H,6,9,11,13H2,1-2H3,(H,24,29)(H2,23,25,26,27)
InChIKeySVFFWFIKJULTLW-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.30
Rot. Bonds10

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

4-anilino-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 45488775) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 4-anilino-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-anilino-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID45488775
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name4-anilino-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCn2ccnc2)nc1Nc1ccccc1
InChIInChI=1S/C21H27N7O/c1-16(2)13-24-20(29)18-14-25-21(23-9-6-11-28-12-10-22-15-28)27-19(18)26-17-7-4-3-5-8-17/h3-5,7-8,10,12,14-16H,6,9,11,13H2,1-2H3,(H,24,29)(H2,23,25,26,27)
InChIKeySVFFWFIKJULTLW-UHFFFAOYSA-N
XLogP3.30
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-anilino-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-anilino-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-anilino-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 45488775) is 4-anilino-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-anilino-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-anilino-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is CC(C)CNC(=O)c1cnc(NCCCn2ccnc2)nc1Nc1ccccc1.
What is the InChIKey of 4-anilino-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is SVFFWFIKJULTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-16(2)13-24-20(29)18-14-25-21(23-9-6-11-28-12-10-22-15-28)27-19(18)26-17-7-4-3-5-8-17/h3-5,7-8,10,12,14-16H,6,9,11,13H2,1-2H3,(H,24,29)(H2,23,25,26,27).
What are the key properties of 4-anilino-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
4-anilino-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 393.50 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).