4-N-butyl-5-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine

C13H20N6O — CID 155522696

IUPAC4-N-butyl-5-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCc1cnn(C)c1
InChIInChI=1S/C13H20N6O/c1-3-4-5-15-12-11(7-16-13(14)18-12)20-9-10-6-17-19(2)8-10/h6-8H,3-5,9H2,1-2H3,(H3,14,15,16,18)
InChIKeyLCKAPQCYZCMIOS-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.58
Rot. Bonds7

About 4-N-butyl-5-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine

4-N-butyl-5-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine (PubChem CID 155522696) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-N-butyl-5-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine
PubChem CID155522696
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name4-N-butyl-5-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCc1cnn(C)c1
InChIInChI=1S/C13H20N6O/c1-3-4-5-15-12-11(7-16-13(14)18-12)20-9-10-6-17-19(2)8-10/h6-8H,3-5,9H2,1-2H3,(H3,14,15,16,18)
InChIKeyLCKAPQCYZCMIOS-UHFFFAOYSA-N
XLogP1.58
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine (CID 155522696) is 4-N-butyl-5-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine is CCCCNc1nc(N)ncc1OCc1cnn(C)c1.
What is the InChIKey of 4-N-butyl-5-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine?
The InChIKey is LCKAPQCYZCMIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-3-4-5-15-12-11(7-16-13(14)18-12)20-9-10-6-17-19(2)8-10/h6-8H,3-5,9H2,1-2H3,(H3,14,15,16,18).
What are the key properties of 4-N-butyl-5-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine?
4-N-butyl-5-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine has a molecular weight of 276.34 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 155522696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).