4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

C6H9N5O — CID 142872546

IUPAC4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILES[H]/N=C1\NC(=O)NC2N(C)C=CN12
InChIInChI=1S/C6H9N5O/c1-10-2-3-11-4(7)8-5(12)9-6(10)11/h2-3,6H,1H3,(H3,7,8,9,12)
InChIKeyAMBMSVZZFZUTJG-UHFFFAOYSA-N
MW167.17 g/mol
LogP-0.76
Rot. Bonds

About 4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 142872546) has the molecular formula C6H9N5O and a molecular weight of 167.17 g/mol. Its IUPAC name is 4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID142872546
Molecular FormulaC6H9N5O
Molecular Weight167.17 g/mol
Exact Mass167.08
IUPAC Name4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILES[H]/N=C1\NC(=O)NC2N(C)C=CN12
InChIInChI=1S/C6H9N5O/c1-10-2-3-11-4(7)8-5(12)9-6(10)11/h2-3,6H,1H3,(H3,7,8,9,12)
InChIKeyAMBMSVZZFZUTJG-UHFFFAOYSA-N
XLogP-0.76
TPSA71.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 142872546) is 4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for 4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is [H]/N=C1\NC(=O)NC2N(C)C=CN12.
What is the InChIKey of 4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is AMBMSVZZFZUTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O/c1-10-2-3-11-4(7)8-5(12)9-6(10)11/h2-3,6H,1H3,(H3,7,8,9,12).
What are the key properties of 4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 167.17 g/mol, XLogP of -0.76, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-8-methyl-1,8a-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 142872546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).