2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine

C7H7N7O — CID 13479791

IUPAC2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine
SMILESNC(N)=Nc1ncnc2nc(=O)ccn12
InChIInChI=1S/C7H7N7O/c8-5(9)13-7-11-3-10-6-12-4(15)1-2-14(6)7/h1-3H,(H4,8,9,10,11,12,13,15)
InChIKeyUELUZLHPGPDHSR-UHFFFAOYSA-N
MW205.18 g/mol
LogP-1.61
Rot. Bonds1

About 2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine

2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine (PubChem CID 13479791) has the molecular formula C7H7N7O and a molecular weight of 205.18 g/mol. Its IUPAC name is 2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine.

Molecular Properties

Compound Name2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine
PubChem CID13479791
Molecular FormulaC7H7N7O
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine
SMILESNC(N)=Nc1ncnc2nc(=O)ccn12
InChIInChI=1S/C7H7N7O/c8-5(9)13-7-11-3-10-6-12-4(15)1-2-14(6)7/h1-3H,(H4,8,9,10,11,12,13,15)
InChIKeyUELUZLHPGPDHSR-UHFFFAOYSA-N
XLogP-1.61
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine?
The IUPAC name of 2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine (CID 13479791) is 2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine.
What is the SMILES notation for 2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine?
The canonical SMILES for 2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine is NC(N)=Nc1ncnc2nc(=O)ccn12.
What is the InChIKey of 2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine?
The InChIKey is UELUZLHPGPDHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N7O/c8-5(9)13-7-11-3-10-6-12-4(15)1-2-14(6)7/h1-3H,(H4,8,9,10,11,12,13,15).
What are the key properties of 2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine?
2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine has a molecular weight of 205.18 g/mol, XLogP of -1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxopyrimido[1,2-a][1,3,5]triazin-4-yl)guanidine is sourced from PubChem (CID 13479791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).