4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

C12H13N5O2 — CID 3069972

IUPAC4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C12H13N5O2/c1-4-5-16-7(2)6-17-8-9(13-11(16)17)15(3)12(19)14-10(8)18/h4,6H,1,5H2,2-3H3,(H,14,18,19)
InChIKeyDGPFMXPLAMFWKP-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.17
Rot. Bonds2

About 4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3069972) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
PubChem CID3069972
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C12H13N5O2/c1-4-5-16-7(2)6-17-8-9(13-11(16)17)15(3)12(19)14-10(8)18/h4,6H,1,5H2,2-3H3,(H,14,18,19)
InChIKeyDGPFMXPLAMFWKP-UHFFFAOYSA-N
XLogP0.17
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-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 4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (CID 3069972) is 4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is C=CCn1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12.
What is the InChIKey of 4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is DGPFMXPLAMFWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-4-5-16-7(2)6-17-8-9(13-11(16)17)15(3)12(19)14-10(8)18/h4,6H,1,5H2,2-3H3,(H,14,18,19).
What are the key properties of 4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 259.27 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3069972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).