5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine

C9H15BrN4 — CID 130708144

IUPAC5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1Br
InChIInChI=1S/C9H15BrN4/c1-3-4-5-12-8-7(10)6(2)13-9(11)14-8/h3-5H2,1-2H3,(H3,11,12,13,14)
InChIKeyPEYWNRXVERZKBI-UHFFFAOYSA-N
MW259.15 g/mol
LogP2.34
Rot. Bonds4

About 5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine

5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine (PubChem CID 130708144) has the molecular formula C9H15BrN4 and a molecular weight of 259.15 g/mol. Its IUPAC name is 5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine
PubChem CID130708144
Molecular FormulaC9H15BrN4
Molecular Weight259.15 g/mol
Exact Mass258.05
IUPAC Name5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1Br
InChIInChI=1S/C9H15BrN4/c1-3-4-5-12-8-7(10)6(2)13-9(11)14-8/h3-5H2,1-2H3,(H3,11,12,13,14)
InChIKeyPEYWNRXVERZKBI-UHFFFAOYSA-N
XLogP2.34
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine (CID 130708144) is 5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine is CCCCNc1nc(N)nc(C)c1Br.
What is the InChIKey of 5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is PEYWNRXVERZKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4/c1-3-4-5-12-8-7(10)6(2)13-9(11)14-8/h3-5H2,1-2H3,(H3,11,12,13,14).
What are the key properties of 5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine?
5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 259.15 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 130708144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).