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

C20H16Cl2N4O3 — CID 15991132

IUPAC1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
SMILESCn1c(Oc2ccccc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C
InChIInChI=1S/C20H16Cl2N4O3/c1-24-16-17(23-19(24)29-14-6-4-3-5-7-14)25(2)20(28)26(18(16)27)11-12-8-9-13(21)10-15(12)22/h3-10H,11H2,1-2H3
InChIKeyBVXRWDBJXQWQDZ-UHFFFAOYSA-N
MW431.28 g/mol
LogP3.58
Rot. Bonds4

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

1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione (PubChem CID 15991132) has the molecular formula C20H16Cl2N4O3 and a molecular weight of 431.28 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
PubChem CID15991132
Molecular FormulaC20H16Cl2N4O3
Molecular Weight431.28 g/mol
Exact Mass430.06
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
SMILESCn1c(Oc2ccccc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C
InChIInChI=1S/C20H16Cl2N4O3/c1-24-16-17(23-19(24)29-14-6-4-3-5-7-14)25(2)20(28)26(18(16)27)11-12-8-9-13(21)10-15(12)22/h3-10H,11H2,1-2H3
InChIKeyBVXRWDBJXQWQDZ-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 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
HC-070
CID 85473309
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
7-(3-Chloro-4-methoxy-benzyl)-8-cyclohexylamino-1,3-diethyl-3,7-dihydro-purine-2,6-dione
CID 44336924
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
8-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propoxy]phenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 76328910
1,3,7-Trimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 910691
1,3-dimethyl-8-(3-methylphenoxy)-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
CID 3485634
8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 664288
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 665006

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione (CID 15991132) is 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione is Cn1c(Oc2ccccc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione?
The InChIKey is BVXRWDBJXQWQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O3/c1-24-16-17(23-19(24)29-14-6-4-3-5-7-14)25(2)20(28)26(18(16)27)11-12-8-9-13(21)10-15(12)22/h3-10H,11H2,1-2H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione?
1-[(2,4-dichlorophenyl)methyl]-3,7-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 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione is sourced from PubChem (CID 15991132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).