2,3-Diamino-6-(trifluoromethyl)-4(3H)-pyrimidinone

C₅H₅F₃N₄OCAS 95095-71-9194.12 g/mol

Open in Covalent MOL file

Alkyl halide Primary amine

Properties

Molecular formula: C₅H₅F₃N₄O
Molar mass: 194.12 g/mol
Exact mass: 194.0415 Da
logP: -0.44Crippen estimate
Polar surface area: 86.9 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

95095-71-9

SMILES

C1=C(N=C(N(C1=O)N)N)C(F)(F)F

InChIKey

RXJGGWLLRAKHDL-UHFFFAOYSA-N

InChI

InChI=1S/C5H5F3N4O/c6-5(7,8)2-1-3(13)12(10)4(9)11-2/h1H,10H2,(H2,9,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

2,3-Diamino-6-(trifluoromethyl)pyrimidin-4(3H)-one

Work with 2,3-Diamino-6-(trifluoromethyl)-4(3H)-pyrimidinone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Amino-4-hydroxy-6-trifluoromethylpyrimidine1513-69-541 % similar 2-Chloro-6-(trifluoromethyl)pyridin-4-amine34486-22-137 % similar 4-Hydroxy-2-methyl-6-(trifluoromethyl)pyrimidine2836-44-435 % similar 2-(Methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-ol16097-62-433 % similar 2,4-Dichloro-6-(trifluoromethyl)pyrimidine16097-64-633 % similar 2-Amino-6-(trifluoromethyl)pyridine34486-24-333 % similar 2-Amino-4-(trifluoromethyl)oxazole35629-71-133 % similar 6-(Trifluoromethyl)pyrimidin-4-amine672-41-333 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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