7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione

C21H19FN4O3 — CID 4280650

IUPAC7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
SMILESCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)c1
InChIInChI=1S/C21H19FN4O3/c1-13-7-6-9-15(11-13)29-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)12-14-8-4-5-10-16(14)22/h4-11H,12H2,1-3H3
InChIKeyAJRBBGNWKKXPRC-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.72
Rot. Bonds4

About 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione

7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione (PubChem CID 4280650) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
PubChem CID4280650
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
SMILESCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)c1
InChIInChI=1S/C21H19FN4O3/c1-13-7-6-9-15(11-13)29-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)12-14-8-4-5-10-16(14)22/h4-11H,12H2,1-3H3
InChIKeyAJRBBGNWKKXPRC-UHFFFAOYSA-N
XLogP2.72
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-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

1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 5177216
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 23990904
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 22331701
8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 121354558
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
7-[(2-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1276974
1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269387
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione
CID 5006091

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione?
The IUPAC name of 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione (CID 4280650) is 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione.
What is the SMILES notation for 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione?
The canonical SMILES for 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione is Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)c1.
What is the InChIKey of 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione?
The InChIKey is AJRBBGNWKKXPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-7-6-9-15(11-13)29-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)12-14-8-4-5-10-16(14)22/h4-11H,12H2,1-3H3.
What are the key properties of 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione?
7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione has a molecular weight of 394.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione is sourced from PubChem (CID 4280650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).