(1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride

C9H9ClF3N5O — CID 155272334

IUPAC(1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
SMILESC[C@H](N)c1nc(-c2ccnc(C(F)(F)F)n2)no1.Cl
InChIInChI=1S/C9H8F3N5O.ClH/c1-4(13)7-16-6(17-18-7)5-2-3-14-8(15-5)9(10,11)12;/h2-4H,13H2,1H3;1H/t4-;/m0./s1
InChIKeyNADVLCDQRMPHBF-WCCKRBBISA-N
MW295.65 g/mol
LogP1.99
Rot. Bonds2

About (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride

(1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride (PubChem CID 155272334) has the molecular formula C9H9ClF3N5O and a molecular weight of 295.65 g/mol. Its IUPAC name is (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
PubChem CID155272334
Molecular FormulaC9H9ClF3N5O
Molecular Weight295.65 g/mol
Exact Mass295.04
IUPAC Name(1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
SMILESC[C@H](N)c1nc(-c2ccnc(C(F)(F)F)n2)no1.Cl
InChIInChI=1S/C9H8F3N5O.ClH/c1-4(13)7-16-6(17-18-7)5-2-3-14-8(15-5)9(10,11)12;/h2-4H,13H2,1H3;1H/t4-;/m0./s1
InChIKeyNADVLCDQRMPHBF-WCCKRBBISA-N
XLogP1.99
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.65
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Ethyl-3-(2-piperazin-1-ylpyrimidin-4-yl)-1,2,4-oxadiazole
CID 45588217
5-(2-Methylpropyl)-3-(2-piperazin-1-ylpyrimidin-4-yl)-1,2,4-oxadiazole
CID 45588219
3-(2-Piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yl-1,2,4-oxadiazole
CID 45588450
5-Methyl-3-(2-piperazin-1-ylpyrimidin-4-yl)-1,2,4-oxadiazole
CID 45588452
N-[1-(3-Isopropyl-1,2,4-oxadiazol-5-YL)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56870318
1-[3-(Pyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methanamine dihydrochloride
CID 177801322
4-(5-Ethyl-1,2,4-oxadiazol-3-yl)-2-piperazin-1-ylpyrimidine dihydrochloride
CID 45588216
4-(5-Isobutyl-1,2,4-oxadiazol-3-yl)-2-piperazin-1-ylpyrimidine dihydrochloride
CID 45588218
5-Cyclopropyl-3-(2-piperazin-1-ylpyrimidin-4-yl)-1,2,4-oxadiazole
CID 45588221
4-(5-Isopropyl-1,2,4-oxadiazol-3-yl)-2-piperazin-1-ylpyrimidine dihydrochloride
CID 45588449
4-(5-Methyl-1,2,4-oxadiazol-3-yl)-2-piperazin-1-ylpyrimidine dihydrochloride
CID 45588451
N-{1-[(2-Ethylpyrimidin-4-YL)methyl]pyrrolidin-3-YL}acetamide
CID 77087153

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
The IUPAC name of (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride (CID 155272334) is (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
The canonical SMILES for (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride is C[C@H](N)c1nc(-c2ccnc(C(F)(F)F)n2)no1.Cl.
What is the InChIKey of (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
The InChIKey is NADVLCDQRMPHBF-WCCKRBBISA-N. The full InChI is InChI=1S/C9H8F3N5O.ClH/c1-4(13)7-16-6(17-18-7)5-2-3-14-8(15-5)9(10,11)12;/h2-4H,13H2,1H3;1H/t4-;/m0./s1.
What are the key properties of (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
(1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride has a molecular weight of 295.65 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride is sourced from PubChem (CID 155272334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).