2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one

C19H12Cl2F2N4O — CID 69078608

IUPAC2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(Cc3c(F)ccc(F)c3Cl)nc21
InChIInChI=1S/C19H12Cl2F2N4O/c1-26-9-24-17-18(26)25-15(8-12-13(22)6-7-14(23)16(12)21)27(19(17)28)11-4-2-10(20)3-5-11/h2-7,9H,8H2,1H3
InChIKeyBEMVFRYUUROORL-UHFFFAOYSA-N
MW421.23 g/mol
LogP4.30
Rot. Bonds3

About 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one

2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one (PubChem CID 69078608) has the molecular formula C19H12Cl2F2N4O and a molecular weight of 421.23 g/mol. Its IUPAC name is 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one.

Molecular Properties

Compound Name2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
PubChem CID69078608
Molecular FormulaC19H12Cl2F2N4O
Molecular Weight421.23 g/mol
Exact Mass420.04
IUPAC Name2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(Cc3c(F)ccc(F)c3Cl)nc21
InChIInChI=1S/C19H12Cl2F2N4O/c1-26-9-24-17-18(26)25-15(8-12-13(22)6-7-14(23)16(12)21)27(19(17)28)11-4-2-10(20)3-5-11/h2-7,9H,8H2,1H3
InChIKeyBEMVFRYUUROORL-UHFFFAOYSA-N
XLogP4.30
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-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

Related Compounds

(1-Benzyl-1h-Imidazol-4-Yl)[4-(2-Chlorophenyl)piperazin-1-Yl]methanone
CID 74983356
8-{[benzyl(methyl)amino]methyl}-7-(2-chlorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 662943
3-(2,4-Dichloro-phenyl)-8-ethyl-1-methyl-7-(2-methyl-benzyl)-1,2,3,7-tetrahydro-purin-6-one
CID 10137474
2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-cyclohexyl-1H-imidazole-4-carboxamide
CID 23398439
N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3-methylimidazole-4-carboxamide
CID 42618068
1-(4-chlorophenyl)-N-cyclohexyl-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxamide
CID 44425202
2-(2-chlorophenyl)-N-cyclohexyl-1-(4-fluorophenyl)-1H-imidazole-4-carboxamide
CID 44425205
1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-5-methylimidazole-4-carboxamide
CID 11189799
2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-cyclohexyl-N-methyl-1H-imidazole-4-carboxamide
CID 44425210
N-(4-chloro-3-(trifluoromethyl)phenyl)-1-methyl-4-(pyridin-4-ylmethylamino)-1H-imidazole-5-carboxamide
CID 44439449
N-(3-chloro-4-(trifluoromethyl)phenyl)-1-methyl-4-(pyridin-4-ylmethylamino)-1H-imidazole-5-carboxamide
CID 44439450
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride
CID 90664460

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one?
The IUPAC name of 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one (CID 69078608) is 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one.
What is the SMILES notation for 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one?
The canonical SMILES for 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one is Cn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(Cc3c(F)ccc(F)c3Cl)nc21.
What is the InChIKey of 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one?
The InChIKey is BEMVFRYUUROORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F2N4O/c1-26-9-24-17-18(26)25-15(8-12-13(22)6-7-14(23)16(12)21)27(19(17)28)11-4-2-10(20)3-5-11/h2-7,9H,8H2,1H3.
What are the key properties of 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one?
2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one has a molecular weight of 421.23 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one is sourced from PubChem (CID 69078608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).