4-N-butyl-5-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine

C18H21N5O — CID 70856100

IUPAC4-N-butyl-5-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCc1nccc2ccccc12
InChIInChI=1S/C18H21N5O/c1-2-3-9-21-17-16(11-22-18(19)23-17)24-12-15-14-7-5-4-6-13(14)8-10-20-15/h4-8,10-11H,2-3,9,12H2,1H3,(H3,19,21,22,23)
InChIKeyXJJLZSOGKLCNHS-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.40
Rot. Bonds7

About 4-N-butyl-5-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine

4-N-butyl-5-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine (PubChem CID 70856100) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-N-butyl-5-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine
PubChem CID70856100
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name4-N-butyl-5-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCc1nccc2ccccc12
InChIInChI=1S/C18H21N5O/c1-2-3-9-21-17-16(11-22-18(19)23-17)24-12-15-14-7-5-4-6-13(14)8-10-20-15/h4-8,10-11H,2-3,9,12H2,1H3,(H3,19,21,22,23)
InChIKeyXJJLZSOGKLCNHS-UHFFFAOYSA-N
XLogP3.40
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine (CID 70856100) is 4-N-butyl-5-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine is CCCCNc1nc(N)ncc1OCc1nccc2ccccc12.
What is the InChIKey of 4-N-butyl-5-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine?
The InChIKey is XJJLZSOGKLCNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-2-3-9-21-17-16(11-22-18(19)23-17)24-12-15-14-7-5-4-6-13(14)8-10-20-15/h4-8,10-11H,2-3,9,12H2,1H3,(H3,19,21,22,23).
What are the key properties of 4-N-butyl-5-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine?
4-N-butyl-5-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine has a molecular weight of 323.40 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-(isoquinolin-1-ylmethoxy)pyrimidine-2,4-diamine is sourced from PubChem (CID 70856100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).