4-N-butyl-5-phenylmethoxypyrimidine-2,4-diamine

C15H20N4O — CID 70856091

IUPAC4-N-butyl-5-phenylmethoxypyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCc1ccccc1
InChIInChI=1S/C15H20N4O/c1-2-3-9-17-14-13(10-18-15(16)19-14)20-11-12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3,(H3,16,17,18,19)
InChIKeySEVHALDKDJJLKD-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.85
Rot. Bonds7

About 4-N-butyl-5-phenylmethoxypyrimidine-2,4-diamine

4-N-butyl-5-phenylmethoxypyrimidine-2,4-diamine (PubChem CID 70856091) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-N-butyl-5-phenylmethoxypyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-phenylmethoxypyrimidine-2,4-diamine
PubChem CID70856091
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name4-N-butyl-5-phenylmethoxypyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCc1ccccc1
InChIInChI=1S/C15H20N4O/c1-2-3-9-17-14-13(10-18-15(16)19-14)20-11-12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3,(H3,16,17,18,19)
InChIKeySEVHALDKDJJLKD-UHFFFAOYSA-N
XLogP2.85
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.85
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-phenylmethoxypyrimidine-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-phenylmethoxypyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-phenylmethoxypyrimidine-2,4-diamine (CID 70856091) is 4-N-butyl-5-phenylmethoxypyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-phenylmethoxypyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-phenylmethoxypyrimidine-2,4-diamine is CCCCNc1nc(N)ncc1OCc1ccccc1.
What is the InChIKey of 4-N-butyl-5-phenylmethoxypyrimidine-2,4-diamine?
The InChIKey is SEVHALDKDJJLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-2-3-9-17-14-13(10-18-15(16)19-14)20-11-12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3,(H3,16,17,18,19).
What are the key properties of 4-N-butyl-5-phenylmethoxypyrimidine-2,4-diamine?
4-N-butyl-5-phenylmethoxypyrimidine-2,4-diamine has a molecular weight of 272.35 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-phenylmethoxypyrimidine-2,4-diamine is sourced from PubChem (CID 70856091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).