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

C20H16Cl2N4O3 — CID 5300054

IUPAC8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(Cl)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C20H16Cl2N4O3/c1-24-17-16(18(27)25(2)20(24)28)26(11-12-3-5-13(21)6-4-12)19(23-17)29-15-9-7-14(22)8-10-15/h3-10H,11H2,1-2H3
InChIKeyQTSWDEHXUINAMX-UHFFFAOYSA-N
MW431.28 g/mol
LogP3.58
Rot. Bonds4

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

8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 5300054) has the molecular formula C20H16Cl2N4O3 and a molecular weight of 431.28 g/mol. Its IUPAC name is 8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID5300054
Molecular FormulaC20H16Cl2N4O3
Molecular Weight431.28 g/mol
Exact Mass430.06
IUPAC Name8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(Cl)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C20H16Cl2N4O3/c1-24-17-16(18(27)25(2)20(24)28)26(11-12-3-5-13(21)6-4-12)19(23-17)29-15-9-7-14(22)8-10-15/h3-10H,11H2,1-2H3
InChIKeyQTSWDEHXUINAMX-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

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Related Compounds

7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
7-[(4-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 90405002
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
CID 4607938
8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 5181343
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
CID 1302970
7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
CID 90403994
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 90402542
8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1303457

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 5300054) is 8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccc(Cl)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is QTSWDEHXUINAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O3/c1-24-17-16(18(27)25(2)20(24)28)26(11-12-3-5-13(21)6-4-12)19(23-17)29-15-9-7-14(22)8-10-15/h3-10H,11H2,1-2H3.
What are the key properties of 8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-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 8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 5300054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).