3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione

C12H14N6O2 — CID 41454986

IUPAC3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC=CCn1c(=O)c2c(nc3n2CC(C)=NN3)n(C)c1=O
InChIInChI=1S/C12H14N6O2/c1-4-5-17-10(19)8-9(16(3)12(17)20)13-11-15-14-7(2)6-18(8)11/h4H,1,5-6H2,2-3H3,(H,13,15)
InChIKeyWLKPIOXSCUGNET-UHFFFAOYSA-N
MW274.28 g/mol
LogP-0.12
Rot. Bonds2

About 3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione

3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 41454986) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID41454986
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC=CCn1c(=O)c2c(nc3n2CC(C)=NN3)n(C)c1=O
InChIInChI=1S/C12H14N6O2/c1-4-5-17-10(19)8-9(16(3)12(17)20)13-11-15-14-7(2)6-18(8)11/h4H,1,5-6H2,2-3H3,(H,13,15)
InChIKeyWLKPIOXSCUGNET-UHFFFAOYSA-N
XLogP-0.12
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Related Compounds

4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 17483668
3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41455153
3,9-dimethyl-7-[(4-methylphenyl)methyl]-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18525337
7-[(4-chlorophenyl)methyl]-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614363
4-methyl-6-(3-methylphenyl)-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5058455
6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16589917
9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4973037
7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610024
(4S)-7-[(Z)-but-2-enyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 98442523
7-[(2-chlorophenyl)methyl]-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610463
4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16613910

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione (CID 41454986) is 3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione is C=CCn1c(=O)c2c(nc3n2CC(C)=NN3)n(C)c1=O.
What is the InChIKey of 3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is WLKPIOXSCUGNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c1-4-5-17-10(19)8-9(16(3)12(17)20)13-11-15-14-7(2)6-18(8)11/h4H,1,5-6H2,2-3H3,(H,13,15).
What are the key properties of 3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 274.28 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 41454986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).