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

C18H13Cl2N5 — CID 138740751

IUPAC3-[(2,6-dichlorophenyl)methyl]-8-phenyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3)[nH]c12
InChIInChI=1S/C18H13Cl2N5/c19-13-7-4-8-14(20)12(13)9-25-10-22-16(21)15-18(25)24-17(23-15)11-5-2-1-3-6-11/h1-8,10,21H,9H2,(H,23,24)/b21-16-
InChIKeyHVIYCFJYTFHISV-PGMHBOJBSA-N
MW370.24 g/mol
LogP4.26
Rot. Bonds3

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

3-[(2,6-dichlorophenyl)methyl]-8-phenyl-7H-purin-6-imine (PubChem CID 138740751) has the molecular formula C18H13Cl2N5 and a molecular weight of 370.24 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-8-phenyl-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-8-phenyl-7H-purin-6-imine
PubChem CID138740751
Molecular FormulaC18H13Cl2N5
Molecular Weight370.24 g/mol
Exact Mass369.05
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-8-phenyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3)[nH]c12
InChIInChI=1S/C18H13Cl2N5/c19-13-7-4-8-14(20)12(13)9-25-10-22-16(21)15-18(25)24-17(23-15)11-5-2-1-3-6-11/h1-8,10,21H,9H2,(H,23,24)/b21-16-
InChIKeyHVIYCFJYTFHISV-PGMHBOJBSA-N
XLogP4.26
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 54.26
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-phenyl-7H-purin-6-imine?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-8-phenyl-7H-purin-6-imine (CID 138740751) is 3-[(2,6-dichlorophenyl)methyl]-8-phenyl-7H-purin-6-imine.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-8-phenyl-7H-purin-6-imine?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-8-phenyl-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3)[nH]c12.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-8-phenyl-7H-purin-6-imine?
The InChIKey is HVIYCFJYTFHISV-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H13Cl2N5/c19-13-7-4-8-14(20)12(13)9-25-10-22-16(21)15-18(25)24-17(23-15)11-5-2-1-3-6-11/h1-8,10,21H,9H2,(H,23,24)/b21-16-.
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-8-phenyl-7H-purin-6-imine?
3-[(2,6-dichlorophenyl)methyl]-8-phenyl-7H-purin-6-imine has a molecular weight of 370.24 g/mol, XLogP of 4.26, 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-phenyl-7H-purin-6-imine is sourced from PubChem (CID 138740751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).