1,3,8-trimethyl-2H-purine

C8H12N4 — CID 141431036

IUPAC1,3,8-trimethyl-2H-purine
SMILESCC1=NC2=CN(C)CN(C)C2=N1
InChIInChI=1S/C8H12N4/c1-6-9-7-4-11(2)5-12(3)8(7)10-6/h4H,5H2,1-3H3
InChIKeyWHXPAMVTILSCIF-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.49
Rot. Bonds

About 1,3,8-trimethyl-2H-purine

1,3,8-trimethyl-2H-purine (PubChem CID 141431036) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 1,3,8-trimethyl-2H-purine.

Molecular Properties

Compound Name1,3,8-trimethyl-2H-purine
PubChem CID141431036
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name1,3,8-trimethyl-2H-purine
SMILESCC1=NC2=CN(C)CN(C)C2=N1
InChIInChI=1S/C8H12N4/c1-6-9-7-4-11(2)5-12(3)8(7)10-6/h4H,5H2,1-3H3
InChIKeyWHXPAMVTILSCIF-UHFFFAOYSA-N
XLogP0.49
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,3,8-trimethyl-2H-purine 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 1,3,8-trimethyl-2H-purine?
The IUPAC name of 1,3,8-trimethyl-2H-purine (CID 141431036) is 1,3,8-trimethyl-2H-purine.
What is the SMILES notation for 1,3,8-trimethyl-2H-purine?
The canonical SMILES for 1,3,8-trimethyl-2H-purine is CC1=NC2=CN(C)CN(C)C2=N1.
What is the InChIKey of 1,3,8-trimethyl-2H-purine?
The InChIKey is WHXPAMVTILSCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-6-9-7-4-11(2)5-12(3)8(7)10-6/h4H,5H2,1-3H3.
What are the key properties of 1,3,8-trimethyl-2H-purine?
1,3,8-trimethyl-2H-purine has a molecular weight of 164.21 g/mol, XLogP of 0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trimethyl-2H-purine is sourced from PubChem (CID 141431036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).