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

C21H18Cl2N4O3 — CID 1303457

IUPAC8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCc3ccc(Cl)cc3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C21H18Cl2N4O3/c1-25-18-17(19(28)26(2)21(25)29)27(11-14-5-3-4-6-16(14)23)20(24-18)30-12-13-7-9-15(22)10-8-13/h3-10H,11-12H2,1-2H3
InChIKeyJUUQTFDGHVJDNL-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.37
Rot. Bonds5

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

8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 1303457) has the molecular formula C21H18Cl2N4O3 and a molecular weight of 445.31 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID1303457
Molecular FormulaC21H18Cl2N4O3
Molecular Weight445.31 g/mol
Exact Mass444.08
IUPAC Name8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCc3ccc(Cl)cc3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C21H18Cl2N4O3/c1-25-18-17(19(28)26(2)21(25)29)27(11-14-5-3-4-6-16(14)23)20(24-18)30-12-13-7-9-15(22)10-8-13/h3-10H,11-12H2,1-2H3
InChIKeyJUUQTFDGHVJDNL-UHFFFAOYSA-N
XLogP3.37
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
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-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
CID 90403994
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
7-[(2-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 3309804
8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 987983
7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 132818916
7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione
CID 1276969
8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3588132
8-ethoxy-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 846281

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 1303457) is 8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(OCc3ccc(Cl)cc3)n2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is JUUQTFDGHVJDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3/c1-25-18-17(19(28)26(2)21(25)29)27(11-14-5-3-4-6-16(14)23)20(24-18)30-12-13-7-9-15(22)10-8-13/h3-10H,11-12H2,1-2H3.
What are the key properties of 8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 445.31 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1303457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).