[amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium

C14H15F3N5O+ — CID 135738710

IUPAC[amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium
SMILESCc1cccc(NC(N)=[NH+]c2nc(C(F)(F)F)cc(=O)[nH]2)c1C
InChIInChI=1S/C14H14F3N5O/c1-7-4-3-5-9(8(7)2)19-12(18)22-13-20-10(14(15,16)17)6-11(23)21-13/h3-6H,1-2H3,(H4,18,19,20,21,22,23)/p+1
InChIKeyZSIRYYRORBEFAD-UHFFFAOYSA-O
MW326.30 g/mol
LogP0.54
Rot. Bonds2

About [amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium

[amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium (PubChem CID 135738710) has the molecular formula C14H15F3N5O+ and a molecular weight of 326.30 g/mol. Its IUPAC name is [amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium.

Molecular Properties

Compound Name[amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium
PubChem CID135738710
Molecular FormulaC14H15F3N5O+
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name[amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium
SMILESCc1cccc(NC(N)=[NH+]c2nc(C(F)(F)F)cc(=O)[nH]2)c1C
InChIInChI=1S/C14H14F3N5O/c1-7-4-3-5-9(8(7)2)19-12(18)22-13-20-10(14(15,16)17)6-11(23)21-13/h3-6H,1-2H3,(H4,18,19,20,21,22,23)/p+1
InChIKeyZSIRYYRORBEFAD-UHFFFAOYSA-O
XLogP0.54
TPSA97.77 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[amino-(naphthalen-1-ylamino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium
CID 135463316
[amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135500237
[amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135583543
N-(2,3-dimethylphenyl)-3-(trifluoromethyl)benzamide
CID 850563
4-chloro-N-(2,3-dimethylphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267839
N-(2,3-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 2102456
ethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate
CID 135402259
N-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 23861655
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
N-(2,3-dimethylphenyl)-6-methyl-4-(2-methylpropoxy)-2-(trifluoromethyl)pyridine-3-carboxamide
CID 57230580
2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
CID 135645386
N-(2,3-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135435482

Frequently Asked Questions

What is the IUPAC name of [amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium?
The IUPAC name of [amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium (CID 135738710) is [amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium.
What is the SMILES notation for [amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium?
The canonical SMILES for [amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium is Cc1cccc(NC(N)=[NH+]c2nc(C(F)(F)F)cc(=O)[nH]2)c1C.
What is the InChIKey of [amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium?
The InChIKey is ZSIRYYRORBEFAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14F3N5O/c1-7-4-3-5-9(8(7)2)19-12(18)22-13-20-10(14(15,16)17)6-11(23)21-13/h3-6H,1-2H3,(H4,18,19,20,21,22,23)/p+1.
What are the key properties of [amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium?
[amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium has a molecular weight of 326.30 g/mol, XLogP of 0.54, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium is sourced from PubChem (CID 135738710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).