(E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine

C11H10F6N4OS — CID 170639650

IUPAC(E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
SMILESCS(=O)c1ncc(C(F)(F)F)c(C(=C/N)/C=N/CC(F)(F)F)n1
InChIInChI=1S/C11H10F6N4OS/c1-23(22)9-20-4-7(11(15,16)17)8(21-9)6(2-18)3-19-5-10(12,13)14/h2-4H,5,18H2,1H3/b6-2+,19-3+
InChIKeyJBIWZVURRJKFPI-VDTFGJQCSA-N
MW360.28 g/mol
LogP2.17
Rot. Bonds4

About (E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine

(E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine (PubChem CID 170639650) has the molecular formula C11H10F6N4OS and a molecular weight of 360.28 g/mol. Its IUPAC name is (E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine.

Molecular Properties

Compound Name(E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
PubChem CID170639650
Molecular FormulaC11H10F6N4OS
Molecular Weight360.28 g/mol
Exact Mass360.05
IUPAC Name(E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
SMILESCS(=O)c1ncc(C(F)(F)F)c(C(=C/N)/C=N/CC(F)(F)F)n1
InChIInChI=1S/C11H10F6N4OS/c1-23(22)9-20-4-7(11(15,16)17)8(21-9)6(2-18)3-19-5-10(12,13)14/h2-4H,5,18H2,1H3/b6-2+,19-3+
InChIKeyJBIWZVURRJKFPI-VDTFGJQCSA-N
XLogP2.17
TPSA81.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-N-cyclohexyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 170639634
1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol
CID 177052584
1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol
CID 177052768
1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol
CID 177052713
(E)-3-amino-2-(2,2,2-trifluoroethyliminomethyl)prop-2-enal
CID 168930680
3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one
CID 162446972
4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide
CID 170639534
[(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium
CID 177052987
2-methyl-2-[4-[methyl(pentan-3-yl)amino]-2-methylsulfinylpyrimidin-5-yl]propanal
CID 143911442
1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine
CID 174023270
(E)-4-fluoro-N-methyl-1-(2,2,2-trifluoroethylimino)but-2-en-2-amine
CID 166850508
5-fluoro-4-methyl-2-methylsulfinylpyrimidine
CID 118988151

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine?
The IUPAC name of (E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine (CID 170639650) is (E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine.
What is the SMILES notation for (E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine?
The canonical SMILES for (E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine is CS(=O)c1ncc(C(F)(F)F)c(C(=C/N)/C=N/CC(F)(F)F)n1.
What is the InChIKey of (E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine?
The InChIKey is JBIWZVURRJKFPI-VDTFGJQCSA-N. The full InChI is InChI=1S/C11H10F6N4OS/c1-23(22)9-20-4-7(11(15,16)17)8(21-9)6(2-18)3-19-5-10(12,13)14/h2-4H,5,18H2,1H3/b6-2+,19-3+.
What are the key properties of (E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine?
(E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine has a molecular weight of 360.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine is sourced from PubChem (CID 170639650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).