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

C18H12Cl3N5 — CID 138740818

IUPAC8-(2-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3Cl)[nH]c12
InChIInChI=1S/C18H12Cl3N5/c19-12-5-2-1-4-10(12)17-24-15-16(22)23-9-26(18(15)25-17)8-11-13(20)6-3-7-14(11)21/h1-7,9,22H,8H2,(H,24,25)/b22-16-
InChIKeyXSFLFEDSPKWNGN-JWGURIENSA-N
MW404.69 g/mol
LogP4.91
Rot. Bonds3

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

8-(2-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine (PubChem CID 138740818) has the molecular formula C18H12Cl3N5 and a molecular weight of 404.69 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
PubChem CID138740818
Molecular FormulaC18H12Cl3N5
Molecular Weight404.69 g/mol
Exact Mass403.02
IUPAC Name8-(2-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3Cl)[nH]c12
InChIInChI=1S/C18H12Cl3N5/c19-12-5-2-1-4-10(12)17-24-15-16(22)23-9-26(18(15)25-17)8-11-13(20)6-3-7-14(11)21/h1-7,9,22H,8H2,(H,24,25)/b22-16-
InChIKeyXSFLFEDSPKWNGN-JWGURIENSA-N
XLogP4.91
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.69
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
The IUPAC name of 8-(2-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine (CID 138740818) is 8-(2-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine.
What is the SMILES notation for 8-(2-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
The canonical SMILES for 8-(2-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3Cl)[nH]c12.
What is the InChIKey of 8-(2-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
The InChIKey is XSFLFEDSPKWNGN-JWGURIENSA-N. The full InChI is InChI=1S/C18H12Cl3N5/c19-12-5-2-1-4-10(12)17-24-15-16(22)23-9-26(18(15)25-17)8-11-13(20)6-3-7-14(11)21/h1-7,9,22H,8H2,(H,24,25)/b22-16-.
What are the key properties of 8-(2-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
8-(2-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine has a molecular weight of 404.69 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine is sourced from PubChem (CID 138740818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).