9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine

C12H19BrN6O — CID 58291032

IUPAC9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine
SMILESCCCCNc1nc(N)c2nc(OC)n(CCBr)c2n1
InChIInChI=1S/C12H19BrN6O/c1-3-4-6-15-11-17-9(14)8-10(18-11)19(7-5-13)12(16-8)20-2/h3-7H2,1-2H3,(H3,14,15,17,18)
InChIKeyBHUKMROWZQDIFC-UHFFFAOYSA-N
MW343.23 g/mol
LogP2.02
Rot. Bonds7

About 9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine

9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine (PubChem CID 58291032) has the molecular formula C12H19BrN6O and a molecular weight of 343.23 g/mol. Its IUPAC name is 9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine.

Molecular Properties

Compound Name9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine
PubChem CID58291032
Molecular FormulaC12H19BrN6O
Molecular Weight343.23 g/mol
Exact Mass342.08
IUPAC Name9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine
SMILESCCCCNc1nc(N)c2nc(OC)n(CCBr)c2n1
InChIInChI=1S/C12H19BrN6O/c1-3-4-6-15-11-17-9(14)8-10(18-11)19(7-5-13)12(16-8)20-2/h3-7H2,1-2H3,(H3,14,15,17,18)
InChIKeyBHUKMROWZQDIFC-UHFFFAOYSA-N
XLogP2.02
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine?
The IUPAC name of 9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine (CID 58291032) is 9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine.
What is the SMILES notation for 9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine?
The canonical SMILES for 9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine is CCCCNc1nc(N)c2nc(OC)n(CCBr)c2n1.
What is the InChIKey of 9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine?
The InChIKey is BHUKMROWZQDIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN6O/c1-3-4-6-15-11-17-9(14)8-10(18-11)19(7-5-13)12(16-8)20-2/h3-7H2,1-2H3,(H3,14,15,17,18).
What are the key properties of 9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine?
9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine has a molecular weight of 343.23 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine is sourced from PubChem (CID 58291032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).