3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one

C12H18N4O — CID 117062361

IUPAC3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one
SMILESO=C1C(=C2CCCCC2)NNC2=NCCCN12
InChIInChI=1S/C12H18N4O/c17-11-10(9-5-2-1-3-6-9)14-15-12-13-7-4-8-16(11)12/h14H,1-8H2,(H,13,15)
InChIKeyCKKDDIWHZIBJSF-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.90
Rot. Bonds

About 3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one

3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one (PubChem CID 117062361) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one
PubChem CID117062361
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one
SMILESO=C1C(=C2CCCCC2)NNC2=NCCCN12
InChIInChI=1S/C12H18N4O/c17-11-10(9-5-2-1-3-6-9)14-15-12-13-7-4-8-16(11)12/h14H,1-8H2,(H,13,15)
InChIKeyCKKDDIWHZIBJSF-UHFFFAOYSA-N
XLogP0.90
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one?
The IUPAC name of 3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one (CID 117062361) is 3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one is O=C1C(=C2CCCCC2)NNC2=NCCCN12.
What is the InChIKey of 3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one?
The InChIKey is CKKDDIWHZIBJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c17-11-10(9-5-2-1-3-6-9)14-15-12-13-7-4-8-16(11)12/h14H,1-8H2,(H,13,15).
What are the key properties of 3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one?
3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one has a molecular weight of 234.30 g/mol, XLogP of 0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylidene-2,6,7,8-tetrahydro-1H-pyrimido[2,1-c][1,2,4]triazin-4-one is sourced from PubChem (CID 117062361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).