1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione

C20H17ClN4O3 — CID 1302970

IUPAC1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
SMILESCn1c(Oc2ccccc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C
InChIInChI=1S/C20H17ClN4O3/c1-23-16-17(22-19(23)28-15-6-4-3-5-7-15)24(2)20(27)25(18(16)26)12-13-8-10-14(21)11-9-13/h3-11H,12H2,1-2H3
InChIKeyOEOIKDGNIRWYHS-UHFFFAOYSA-N
MW396.83 g/mol
LogP2.93
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione

1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione (PubChem CID 1302970) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
PubChem CID1302970
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
SMILESCn1c(Oc2ccccc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C
InChIInChI=1S/C20H17ClN4O3/c1-23-16-17(22-19(23)28-15-6-4-3-5-7-15)24(2)20(27)25(18(16)26)12-13-8-10-14(21)11-9-13/h3-11H,12H2,1-2H3
InChIKeyOEOIKDGNIRWYHS-UHFFFAOYSA-N
XLogP2.93
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione
CID 3849985
1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione
CID 2816244
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
CID 91901149
1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
CID 3902792
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 662349
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
CID 90402757
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 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione (CID 1302970) is 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione is Cn1c(Oc2ccccc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione?
The InChIKey is OEOIKDGNIRWYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-23-16-17(22-19(23)28-15-6-4-3-5-7-15)24(2)20(27)25(18(16)26)12-13-8-10-14(21)11-9-13/h3-11H,12H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione?
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione has a molecular weight of 396.83 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione is sourced from PubChem (CID 1302970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).