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

C20H16Cl2N4O3 — CID 3396011

IUPAC7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccccc3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O
InChIInChI=1S/C20H16Cl2N4O3/c1-24-17-16(18(27)25(2)20(24)28)26(11-13-14(21)9-6-10-15(13)22)19(23-17)29-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3
InChIKeyQZVSAQKNYPGFGC-UHFFFAOYSA-N
MW431.28 g/mol
LogP3.58
Rot. Bonds4

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

7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione (PubChem CID 3396011) has the molecular formula C20H16Cl2N4O3 and a molecular weight of 431.28 g/mol. Its IUPAC name is 7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione.

Molecular Properties

Compound Name7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
PubChem CID3396011
Molecular FormulaC20H16Cl2N4O3
Molecular Weight431.28 g/mol
Exact Mass430.06
IUPAC Name7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccccc3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O
InChIInChI=1S/C20H16Cl2N4O3/c1-24-17-16(18(27)25(2)20(24)28)26(11-13-14(21)9-6-10-15(13)22)19(23-17)29-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3
InChIKeyQZVSAQKNYPGFGC-UHFFFAOYSA-N
XLogP3.58
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione with MolForge

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Related Compounds

7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 22331701
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-[(2-chlorophenyl)methyl]-8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1,3-dimethylpurine-2,6-dione
CID 5006091
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
7-[(2-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1276974
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 5177216
7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 132818916
7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4280650
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 44967542

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione?
The IUPAC name of 7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione (CID 3396011) is 7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione.
What is the SMILES notation for 7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione?
The canonical SMILES for 7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccccc3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione?
The InChIKey is QZVSAQKNYPGFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O3/c1-24-17-16(18(27)25(2)20(24)28)26(11-13-14(21)9-6-10-15(13)22)19(23-17)29-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3.
What are the key properties of 7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione?
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione has a molecular weight of 431.28 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione is sourced from PubChem (CID 3396011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).