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

C19H15Cl2N5 — CID 139308623

IUPAC3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3C)[nH]c12
InChIInChI=1S/C19H15Cl2N5/c1-11-5-2-3-6-12(11)18-24-16-17(22)23-10-26(19(16)25-18)9-13-14(20)7-4-8-15(13)21/h2-8,10,22H,9H2,1H3,(H,24,25)/b22-17-
InChIKeyQSQZDOBAEMNVJS-XLNRJJMWSA-N
MW384.27 g/mol
LogP4.57
Rot. Bonds3

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

3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine (PubChem CID 139308623) has the molecular formula C19H15Cl2N5 and a molecular weight of 384.27 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine
PubChem CID139308623
Molecular FormulaC19H15Cl2N5
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3C)[nH]c12
InChIInChI=1S/C19H15Cl2N5/c1-11-5-2-3-6-12(11)18-24-16-17(22)23-10-26(19(16)25-18)9-13-14(20)7-4-8-15(13)21/h2-8,10,22H,9H2,1H3,(H,24,25)/b22-17-
InChIKeyQSQZDOBAEMNVJS-XLNRJJMWSA-N
XLogP4.57
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.57
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-(2-methylphenyl)-7H-purin-6-imine?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine (CID 139308623) is 3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3C)[nH]c12.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine?
The InChIKey is QSQZDOBAEMNVJS-XLNRJJMWSA-N. The full InChI is InChI=1S/C19H15Cl2N5/c1-11-5-2-3-6-12(11)18-24-16-17(22)23-10-26(19(16)25-18)9-13-14(20)7-4-8-15(13)21/h2-8,10,22H,9H2,1H3,(H,24,25)/b22-17-.
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine?
3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine has a molecular weight of 384.27 g/mol, XLogP of 4.57, 3 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-(2-methylphenyl)-7H-purin-6-imine is sourced from PubChem (CID 139308623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).