2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one

C13H9F3N4O3 — CID 3455236

IUPAC2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1nc(C(F)(F)F)cc(=O)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H9F3N4O3/c14-13(15,16)10-4-11(21)20(12(17)19-10)18-5-7-1-2-8-9(3-7)23-6-22-8/h1-5H,6H2,(H2,17,19)
InChIKeyGOWLLGDLSKVUPL-UHFFFAOYSA-N
MW326.23 g/mol
LogP1.46
Rot. Bonds2

About 2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one

2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 3455236) has the molecular formula C13H9F3N4O3 and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID3455236
Molecular FormulaC13H9F3N4O3
Molecular Weight326.23 g/mol
Exact Mass326.06
IUPAC Name2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1nc(C(F)(F)F)cc(=O)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H9F3N4O3/c14-13(15,16)10-4-11(21)20(12(17)19-10)18-5-7-1-2-8-9(3-7)23-6-22-8/h1-5H,6H2,(H2,17,19)
InChIKeyGOWLLGDLSKVUPL-UHFFFAOYSA-N
XLogP1.46
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(naphthalen-2-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one
CID 3745099
8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 3623110
4-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5349519
(1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 23307017
(3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98367211
1-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylmethanimine
CID 714703
1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide
CID 98572403
(E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine
CID 6894202
3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one
CID 126333404
(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride
CID 45356300
3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126301160
(E)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylmethanimine
CID 10915051

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one (CID 3455236) is 2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one is Nc1nc(C(F)(F)F)cc(=O)n1N=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is GOWLLGDLSKVUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O3/c14-13(15,16)10-4-11(21)20(12(17)19-10)18-5-7-1-2-8-9(3-7)23-6-22-8/h1-5H,6H2,(H2,17,19).
What are the key properties of 2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one?
2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 326.23 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 3455236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).