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

C11H20N4O — CID 70856429

IUPAC4-N-butyl-5-propoxypyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCCC
InChIInChI=1S/C11H20N4O/c1-3-5-6-13-10-9(16-7-4-2)8-14-11(12)15-10/h8H,3-7H2,1-2H3,(H3,12,13,14,15)
InChIKeyZIQXLGKKHJLDEW-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.06
Rot. Bonds7

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

4-N-butyl-5-propoxypyrimidine-2,4-diamine (PubChem CID 70856429) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 4-N-butyl-5-propoxypyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-propoxypyrimidine-2,4-diamine
PubChem CID70856429
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name4-N-butyl-5-propoxypyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCCC
InChIInChI=1S/C11H20N4O/c1-3-5-6-13-10-9(16-7-4-2)8-14-11(12)15-10/h8H,3-7H2,1-2H3,(H3,12,13,14,15)
InChIKeyZIQXLGKKHJLDEW-UHFFFAOYSA-N
XLogP2.06
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-propoxypyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-propoxypyrimidine-2,4-diamine (CID 70856429) is 4-N-butyl-5-propoxypyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-propoxypyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-propoxypyrimidine-2,4-diamine is CCCCNc1nc(N)ncc1OCCC.
What is the InChIKey of 4-N-butyl-5-propoxypyrimidine-2,4-diamine?
The InChIKey is ZIQXLGKKHJLDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-3-5-6-13-10-9(16-7-4-2)8-14-11(12)15-10/h8H,3-7H2,1-2H3,(H3,12,13,14,15).
What are the key properties of 4-N-butyl-5-propoxypyrimidine-2,4-diamine?
4-N-butyl-5-propoxypyrimidine-2,4-diamine has a molecular weight of 224.31 g/mol, XLogP of 2.06, 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-propoxypyrimidine-2,4-diamine is sourced from PubChem (CID 70856429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).