2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one

C13H10Cl2N4O — CID 162672900

IUPAC2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one
SMILESCn1cnc2c(=O)n(Cc3ccccc3Cl)c(Cl)nc21
InChIInChI=1S/C13H10Cl2N4O/c1-18-7-16-10-11(18)17-13(15)19(12(10)20)6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3
InChIKeySDEIDIBNAKDBAW-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.49
Rot. Bonds2

About 2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one

2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one (PubChem CID 162672900) has the molecular formula C13H10Cl2N4O and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one.

Molecular Properties

Compound Name2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one
PubChem CID162672900
Molecular FormulaC13H10Cl2N4O
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one
SMILESCn1cnc2c(=O)n(Cc3ccccc3Cl)c(Cl)nc21
InChIInChI=1S/C13H10Cl2N4O/c1-18-7-16-10-11(18)17-13(15)19(12(10)20)6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3
InChIKeySDEIDIBNAKDBAW-UHFFFAOYSA-N
XLogP2.49
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one?
The IUPAC name of 2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one (CID 162672900) is 2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one.
What is the SMILES notation for 2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one?
The canonical SMILES for 2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one is Cn1cnc2c(=O)n(Cc3ccccc3Cl)c(Cl)nc21.
What is the InChIKey of 2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one?
The InChIKey is SDEIDIBNAKDBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4O/c1-18-7-16-10-11(18)17-13(15)19(12(10)20)6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3.
What are the key properties of 2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one?
2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one has a molecular weight of 309.16 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(2-chlorophenyl)methyl]-9-methylpurin-6-one is sourced from PubChem (CID 162672900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).