5281875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 9 9 9 9 9 9 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 7 8 8 9 9 9 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 31 32 33 34 34 34 35 35 35 12 16 46 13 16 10 16 47 17 12 13 14 15 36 37 38 39 40 41 42 43 44 45 18 19 20 48 21 49 22 50 23 51 24 26 25 27 30 52 31 53 32 54 33 55 30 32 34 31 33 35 56 57 58 59 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 18 17 48 20 50 22 2 1 19 17 49 21 51 23 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 12.0263 13.3923 13.0263 8.1962 9.1962 7.1962 3.866 4.732 5.5981 6.4641 3 3 3.866 2.5 2 4.732 7.3301 8.1962 7.3301 9.0622 8.1962 9.9282 8.1962 10.7942 7.3301 9.9282 9.0622 11.6603 8.1962 11.6603 7.3301 10.7942 9.0622 12.5263 8.1962 2.3894 2.788 4.2646 3.4675 3.0369 2.19 1.9631 2 1.38 2 3.866 5.5981 8.1962 6.7932 9.0622 8.7331 10.7942 6.7932 9.3913 9.5991 12.1972 6.7932 10.7942 9.5991 4.683 4.317 2.951 -4.683 -3.683 -3.683 1.817 3.317 1.817 2.317 3.317 2.317 3.817 4.183 3.317 2.317 1.817 2.317 0.817 1.817 0.317 2.317 -0.683 1.817 -1.183 3.317 -1.183 3.317 -2.683 2.317 -2.183 3.817 -2.183 3.817 -3.683 2.4247 1.7344 4.2919 4.2919 4.493 4.72 3.873 3.937 3.317 2.697 1.197 1.197 2.937 0.507 1.197 0.627 1.197 -0.873 3.627 -0.873 2.007 -2.493 4.437 -2.493 8 8 8 8 8 8 8 8 8 8 8 8 22 22 23 23 24 25 26 27 28 28 29 29 24 26 25 27 30 31 32 33 30 32 31 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 763 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B81C0000000000000000000000000000000000000306080000000000000014000001D00180000000E08C11814330082E20000A003206224001200012000000D88801800988820228059108420003088020888070080000E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,5-dimethyl-N-[[(E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]vinyl]prop-2-enylidene]amino]-4,6-dihydro-1H-pyrimidin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[[(1<I>E</I>,4<I>E</I>)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1<I>H</I>-pyrimidin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-[[(E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]vinyl]prop-2-enylidene]amino]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IQVNEKKDSLOHHK-FNCQTZNRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 494.19051575 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H24F6N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 494.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CN=C(NC1)NN=C(/C=C/C2=CC=C(C=C2)C(F)(F)F)/C=C/C3=CC=C(C=C3)C(F)(F)F)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 48.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 494.19051575 35 0 0 0 2 2 0 0 1 -1