3-[[5-[(butan-2-ylamino)methyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarbonitrile; methanoic acid

Systemtic Name: 3-[[5-[(butan-2-ylamino)methyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarbonitrile; methanoic acid Openeye Name: formic acid; 3-[[5-[(sec-butylamino)methyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile CAS Name: 3-[[5-[(butan-2-ylamino)methyl]-4-(trifluoromethyl)-2-pyrimidinyl]amino]benzonitrile; formic acid IUPAC Name: 3-[[5-[(butan-2-ylamino)methyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile; formic acid Traditional Name: formic acid; 3-[[5-[(sec-butylamino)methyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile Formula: C18H20F3N5O2 MolecularWeight: 395.37891

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NCC1=CN=C(N=C1C(F)(F)F)NC2=CC=CC(=C2)C#N.C(=O)O

Isomeric SMILES

CCC(C)NCC1=CN=C(N=C1C(F)(F)F)NC2=CC=CC(=C2)C#N.C(=O)O

InChI

InChI=1S/C17H18F3N5.CH2O2/c1-3-11(2)22-9-13-10-23-16(25-15(13)17(18,19)20)24-14-6-4-5-12(7-14)8-21;2-1-3/h4-7,10-11,22H,3,9H2,1-2H3,(H,23,24,25);1H,(H,2,3)