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

C21H18ClFN4O4 — CID 3902792

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
SMILESCOc1cccc(Oc2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C)c1
InChIInChI=1S/C21H18ClFN4O4/c1-25-17-18(24-20(25)31-13-7-4-6-12(10-13)30-3)26(2)21(29)27(19(17)28)11-14-15(22)8-5-9-16(14)23/h4-10H,11H2,1-3H3
InChIKeySVUBICDIMDPRLU-UHFFFAOYSA-N
MW444.85 g/mol
LogP3.08
Rot. Bonds5

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

1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione (PubChem CID 3902792) has the molecular formula C21H18ClFN4O4 and a molecular weight of 444.85 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
PubChem CID3902792
Molecular FormulaC21H18ClFN4O4
Molecular Weight444.85 g/mol
Exact Mass444.10
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
SMILESCOc1cccc(Oc2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C)c1
InChIInChI=1S/C21H18ClFN4O4/c1-25-17-18(24-20(25)31-13-7-4-6-12(10-13)30-3)26(2)21(29)27(19(17)28)11-14-15(22)8-5-9-16(14)23/h4-10H,11H2,1-3H3
InChIKeySVUBICDIMDPRLU-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 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 22331701
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
CID 1302970
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione
CID 129269775
2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4870493
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4971772
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6484879
1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 16855045
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 126476368
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 23990904

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione (CID 3902792) is 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione is COc1cccc(Oc2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C)c1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione?
The InChIKey is SVUBICDIMDPRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O4/c1-25-17-18(24-20(25)31-13-7-4-6-12(10-13)30-3)26(2)21(29)27(19(17)28)11-14-15(22)8-5-9-16(14)23/h4-10H,11H2,1-3H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione?
1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-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 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3902792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).