3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine

C13H11Cl2N5 — CID 138740655

IUPAC3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(C)[nH]c12
InChIInChI=1S/C13H11Cl2N5/c1-7-18-11-12(16)17-6-20(13(11)19-7)5-8-9(14)3-2-4-10(8)15/h2-4,6,16H,5H2,1H3,(H,18,19)/b16-12-
InChIKeyAXJBTUZPDAFJLZ-VBKFSLOCSA-N
MW308.17 g/mol
LogP2.90
Rot. Bonds2

About 3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine

3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine (PubChem CID 138740655) has the molecular formula C13H11Cl2N5 and a molecular weight of 308.17 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine
PubChem CID138740655
Molecular FormulaC13H11Cl2N5
Molecular Weight308.17 g/mol
Exact Mass307.04
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(C)[nH]c12
InChIInChI=1S/C13H11Cl2N5/c1-7-18-11-12(16)17-6-20(13(11)19-7)5-8-9(14)3-2-4-10(8)15/h2-4,6,16H,5H2,1H3,(H,18,19)/b16-12-
InChIKeyAXJBTUZPDAFJLZ-VBKFSLOCSA-N
XLogP2.90
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine (CID 138740655) is 3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(C)[nH]c12.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine?
The InChIKey is AXJBTUZPDAFJLZ-VBKFSLOCSA-N. The full InChI is InChI=1S/C13H11Cl2N5/c1-7-18-11-12(16)17-6-20(13(11)19-7)5-8-9(14)3-2-4-10(8)15/h2-4,6,16H,5H2,1H3,(H,18,19)/b16-12-.
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine?
3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine has a molecular weight of 308.17 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine is sourced from PubChem (CID 138740655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).