1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione

C10H12N4O3 — CID 672195

IUPAC1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione
SMILESC=CCn1c(=O)[nH]c2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H12N4O3/c1-4-5-14-6-7(11-9(14)16)12(2)10(17)13(3)8(6)15/h4H,1,5H2,2-3H3,(H,11,16)
InChIKeyVYKDJUXSPFXKFJ-UHFFFAOYSA-N
MW236.23 g/mol
LogP-1.09
Rot. Bonds2

About 1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione

1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione (PubChem CID 672195) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione.

Molecular Properties

Compound Name1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione
PubChem CID672195
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione
SMILESC=CCn1c(=O)[nH]c2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H12N4O3/c1-4-5-14-6-7(11-9(14)16)12(2)10(17)13(3)8(6)15/h4H,1,5H2,2-3H3,(H,11,16)
InChIKeyVYKDJUXSPFXKFJ-UHFFFAOYSA-N
XLogP-1.09
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione 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-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione?
The IUPAC name of 1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione (CID 672195) is 1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione.
What is the SMILES notation for 1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione?
The canonical SMILES for 1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione is C=CCn1c(=O)[nH]c2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione?
The InChIKey is VYKDJUXSPFXKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-4-5-14-6-7(11-9(14)16)12(2)10(17)13(3)8(6)15/h4H,1,5H2,2-3H3,(H,11,16).
What are the key properties of 1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione?
1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione has a molecular weight of 236.23 g/mol, XLogP of -1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-prop-2-enyl-9H-purine-2,6,8-trione is sourced from PubChem (CID 672195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).