8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione

C21H17ClN4O3 — CID 67650216

IUPAC8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Cc2ccc(C(=O)c3ccc(Cl)cc3)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H17ClN4O3/c1-25-16(23-19-17(25)20(28)24-21(29)26(19)2)11-12-3-5-13(6-4-12)18(27)14-7-9-15(22)10-8-14/h3-10H,11H2,1-2H3,(H,24,28,29)
InChIKeyYFOCOSPCKVEHDZ-UHFFFAOYSA-N
MW408.85 g/mol
LogP2.44
Rot. Bonds4

About 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione

8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 67650216) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID67650216
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Cc2ccc(C(=O)c3ccc(Cl)cc3)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H17ClN4O3/c1-25-16(23-19-17(25)20(28)24-21(29)26(19)2)11-12-3-5-13(6-4-12)18(27)14-7-9-15(22)10-8-14/h3-10H,11H2,1-2H3,(H,24,28,29)
InChIKeyYFOCOSPCKVEHDZ-UHFFFAOYSA-N
XLogP2.44
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-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

8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione
CID 47073068
8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66491438
7-[(4-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 654630
8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione
CID 1107648
8-(azepan-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 1050339
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 70556316
8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3113204
8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione
CID 3113194
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3107482
8-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 6151412
7-[(4-chlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
CID 4902200
8-(8-hydroxyoctyl)-3,7-dimethylpurine-2,6-dione
CID 67735594

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione (CID 67650216) is 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(Cc2ccc(C(=O)c3ccc(Cl)cc3)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is YFOCOSPCKVEHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-25-16(23-19-17(25)20(28)24-21(29)26(19)2)11-12-3-5-13(6-4-12)18(27)14-7-9-15(22)10-8-14/h3-10H,11H2,1-2H3,(H,24,28,29).
What are the key properties of 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione?
8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 408.85 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 67650216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).