6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine

C13H13BrN6 — CID 114785186

IUPAC6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine
SMILESCNc1nc(Nc2ccc(C)c(Br)c2)c2[nH]cnc2n1
InChIInChI=1S/C13H13BrN6/c1-7-3-4-8(5-9(7)14)18-12-10-11(17-6-16-10)19-13(15-2)20-12/h3-6H,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyOWDQIUWKWCLJAC-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.21
Rot. Bonds3

About 6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine

6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine (PubChem CID 114785186) has the molecular formula C13H13BrN6 and a molecular weight of 333.19 g/mol. Its IUPAC name is 6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine
PubChem CID114785186
Molecular FormulaC13H13BrN6
Molecular Weight333.19 g/mol
Exact Mass332.04
IUPAC Name6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine
SMILESCNc1nc(Nc2ccc(C)c(Br)c2)c2[nH]cnc2n1
InChIInChI=1S/C13H13BrN6/c1-7-3-4-8(5-9(7)14)18-12-10-11(17-6-16-10)19-13(15-2)20-12/h3-6H,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyOWDQIUWKWCLJAC-UHFFFAOYSA-N
XLogP3.21
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-(3-bromo-4-methylphenyl)-7H-purine-2,6-diamine
CID 114785187
6-N-(2,6-dibromophenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 107604396
6-N-(2,5-dimethylphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114783461
6-N-(2-bromo-5-chloro-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114786250
6-N-(5-chloro-2-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114783346
2-N-methyl-6-N-(2-methylphenyl)-7H-purine-2,6-diamine
CID 114783343
6-N-(3-ethoxyphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114784398
4-N-(3-bromo-4-methylphenyl)-2-N,6-dimethylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103327759
6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 107639033
2-N-ethyl-6-N-(4-methylphenyl)-7H-purine-2,6-diamine
CID 114783532
4-N-(3-bromo-4-methylphenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565052
6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine
CID 106042781

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine?
The IUPAC name of 6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine (CID 114785186) is 6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine is CNc1nc(Nc2ccc(C)c(Br)c2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine?
The InChIKey is OWDQIUWKWCLJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN6/c1-7-3-4-8(5-9(7)14)18-12-10-11(17-6-16-10)19-13(15-2)20-12/h3-6H,1-2H3,(H3,15,16,17,18,19,20).
What are the key properties of 6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine?
6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine has a molecular weight of 333.19 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine is sourced from PubChem (CID 114785186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).