7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione

C17H19ClN4O2 — CID 3041754

IUPAC7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O2/c1-11(2)8-22-15-14(16(23)20(3)17(22)24)21(10-19-15)9-12-4-6-13(18)7-5-12/h4-7,10-11H,8-9H2,1-3H3
InChIKeyKDUYSPNLZTVJTB-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.25
Rot. Bonds4

About 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 3041754) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
PubChem CID3041754
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O2/c1-11(2)8-22-15-14(16(23)20(3)17(22)24)21(10-19-15)9-12-4-6-13(18)7-5-12/h4-7,10-11H,8-9H2,1-3H3
InChIKeyKDUYSPNLZTVJTB-UHFFFAOYSA-N
XLogP2.25
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-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

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione (CID 3041754) is 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is KDUYSPNLZTVJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-11(2)8-22-15-14(16(23)20(3)17(22)24)21(10-19-15)9-12-4-6-13(18)7-5-12/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 346.82 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 3041754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).