9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine

C12H14N6 — CID 69476768

IUPAC9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine
SMILESCc1ccc(-n2cnc3c2NC(N)=NC3N)cc1
InChIInChI=1S/C12H14N6/c1-7-2-4-8(5-3-7)18-6-15-9-10(13)16-12(14)17-11(9)18/h2-6,10H,13H2,1H3,(H3,14,16,17)
InChIKeyWLICXZAKTGGKRK-UHFFFAOYSA-N
MW242.29 g/mol
LogP0.88
Rot. Bonds1

About 9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine

9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine (PubChem CID 69476768) has the molecular formula C12H14N6 and a molecular weight of 242.29 g/mol. Its IUPAC name is 9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine.

Molecular Properties

Compound Name9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine
PubChem CID69476768
Molecular FormulaC12H14N6
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC Name9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine
SMILESCc1ccc(-n2cnc3c2NC(N)=NC3N)cc1
InChIInChI=1S/C12H14N6/c1-7-2-4-8(5-3-7)18-6-15-9-10(13)16-12(14)17-11(9)18/h2-6,10H,13H2,1H3,(H3,14,16,17)
InChIKeyWLICXZAKTGGKRK-UHFFFAOYSA-N
XLogP0.88
TPSA94.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine?
The IUPAC name of 9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine (CID 69476768) is 9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine.
What is the SMILES notation for 9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine?
The canonical SMILES for 9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine is Cc1ccc(-n2cnc3c2NC(N)=NC3N)cc1.
What is the InChIKey of 9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine?
The InChIKey is WLICXZAKTGGKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6/c1-7-2-4-8(5-3-7)18-6-15-9-10(13)16-12(14)17-11(9)18/h2-6,10H,13H2,1H3,(H3,14,16,17).
What are the key properties of 9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine?
9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine has a molecular weight of 242.29 g/mol, XLogP of 0.88, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)-3,6-dihydropurine-2,6-diamine is sourced from PubChem (CID 69476768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).