7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione

C21H18ClFN4O4 — CID 22331701

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C21H18ClFN4O4/c1-25-18-17(19(28)26(2)21(25)29)27(11-14-15(22)8-5-9-16(14)23)20(24-18)31-13-7-4-6-12(10-13)30-3/h4-10H,11H2,1-3H3
InChIKeyFDPMABKJEFGHSR-UHFFFAOYSA-N
MW444.85 g/mol
LogP3.08
Rot. Bonds5

About 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione (PubChem CID 22331701) has the molecular formula C21H18ClFN4O4 and a molecular weight of 444.85 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
PubChem CID22331701
Molecular FormulaC21H18ClFN4O4
Molecular Weight444.85 g/mol
Exact Mass444.10
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C21H18ClFN4O4/c1-25-18-17(19(28)26(2)21(25)29)27(11-14-15(22)8-5-9-16(14)23)20(24-18)31-13-7-4-6-12(10-13)30-3/h4-10H,11H2,1-3H3
InChIKeyFDPMABKJEFGHSR-UHFFFAOYSA-N
XLogP3.08
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione 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-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
CID 3902792
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 23990904
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4280650
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 126476368
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 3582059
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-[(4-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 90405002

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione (CID 22331701) is 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione is COc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)c1.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
The InChIKey is FDPMABKJEFGHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O4/c1-25-18-17(19(28)26(2)21(25)29)27(11-14-15(22)8-5-9-16(14)23)20(24-18)31-13-7-4-6-12(10-13)30-3/h4-10H,11H2,1-3H3.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione has a molecular weight of 444.85 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 22331701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).