4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine

C17H24N4O — CID 70856103

IUPAC4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCCCc1ccccc1
InChIInChI=1S/C17H24N4O/c1-2-3-11-19-16-15(13-20-17(18)21-16)22-12-7-10-14-8-5-4-6-9-14/h4-6,8-9,13H,2-3,7,10-12H2,1H3,(H3,18,19,20,21)
InChIKeyIGWWLBZZFPHOAQ-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.28
Rot. Bonds9

About 4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine

4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine (PubChem CID 70856103) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine
PubChem CID70856103
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCCCc1ccccc1
InChIInChI=1S/C17H24N4O/c1-2-3-11-19-16-15(13-20-17(18)21-16)22-12-7-10-14-8-5-4-6-9-14/h4-6,8-9,13H,2-3,7,10-12H2,1H3,(H3,18,19,20,21)
InChIKeyIGWWLBZZFPHOAQ-UHFFFAOYSA-N
XLogP3.28
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine 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-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine (CID 70856103) is 4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine is CCCCNc1nc(N)ncc1OCCCc1ccccc1.
What is the InChIKey of 4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine?
The InChIKey is IGWWLBZZFPHOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-2-3-11-19-16-15(13-20-17(18)21-16)22-12-7-10-14-8-5-4-6-9-14/h4-6,8-9,13H,2-3,7,10-12H2,1H3,(H3,18,19,20,21).
What are the key properties of 4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine?
4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine has a molecular weight of 300.41 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine is sourced from PubChem (CID 70856103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).