3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine

C14H15N5 — CID 138740771

IUPAC3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(C)cccc2C)c2nc[nH]c12
InChIInChI=1S/C14H15N5/c1-9-4-3-5-10(2)11(9)6-19-8-18-13(15)12-14(19)17-7-16-12/h3-5,7-8,15H,6H2,1-2H3,(H,16,17)/b15-13-
InChIKeyIJQHYNGPSQJBAY-SQFISAMPSA-N
MW253.31 g/mol
LogP1.90
Rot. Bonds2

About 3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine

3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine (PubChem CID 138740771) has the molecular formula C14H15N5 and a molecular weight of 253.31 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine
PubChem CID138740771
Molecular FormulaC14H15N5
Molecular Weight253.31 g/mol
Exact Mass253.13
IUPAC Name3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(C)cccc2C)c2nc[nH]c12
InChIInChI=1S/C14H15N5/c1-9-4-3-5-10(2)11(9)6-19-8-18-13(15)12-14(19)17-7-16-12/h3-5,7-8,15H,6H2,1-2H3,(H,16,17)/b15-13-
InChIKeyIJQHYNGPSQJBAY-SQFISAMPSA-N
XLogP1.90
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl[(4-phenyl-1H-imidazol-2-yl)methyl]amine
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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine?
The IUPAC name of 3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine (CID 138740771) is 3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine.
What is the SMILES notation for 3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine?
The canonical SMILES for 3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(C)cccc2C)c2nc[nH]c12.
What is the InChIKey of 3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine?
The InChIKey is IJQHYNGPSQJBAY-SQFISAMPSA-N. The full InChI is InChI=1S/C14H15N5/c1-9-4-3-5-10(2)11(9)6-19-8-18-13(15)12-14(19)17-7-16-12/h3-5,7-8,15H,6H2,1-2H3,(H,16,17)/b15-13-.
What are the key properties of 3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine?
3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine has a molecular weight of 253.31 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenyl)methyl]-7H-purin-6-imine is sourced from PubChem (CID 138740771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).