8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione

C16H18N4O3 — CID 824004

IUPAC8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione
SMILESCCCn1c(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)[nH]c21
InChIInChI=1S/C16H18N4O3/c1-4-9-20-13(10-5-7-11(23-3)8-6-10)17-12-14(20)18-16(22)19(2)15(12)21/h5-8H,4,9H2,1-3H3,(H,18,22)
InChIKeyPMYACIBSPJGDHE-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.51
Rot. Bonds4

About 8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione

8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione (PubChem CID 824004) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione
PubChem CID824004
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione
SMILESCCCn1c(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)[nH]c21
InChIInChI=1S/C16H18N4O3/c1-4-9-20-13(10-5-7-11(23-3)8-6-10)17-12-14(20)18-16(22)19(2)15(12)21/h5-8H,4,9H2,1-3H3,(H,18,22)
InChIKeyPMYACIBSPJGDHE-UHFFFAOYSA-N
XLogP1.51
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-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 8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione?
The IUPAC name of 8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione (CID 824004) is 8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione.
What is the SMILES notation for 8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione?
The canonical SMILES for 8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione is CCCn1c(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)[nH]c21.
What is the InChIKey of 8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione?
The InChIKey is PMYACIBSPJGDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-4-9-20-13(10-5-7-11(23-3)8-6-10)17-12-14(20)18-16(22)19(2)15(12)21/h5-8H,4,9H2,1-3H3,(H,18,22).
What are the key properties of 8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione?
8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione has a molecular weight of 314.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione is sourced from PubChem (CID 824004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).