60167878 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 9 9 9 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 23 24 25 25 27 28 29 29 29 9 12 32 12 26 19 26 24 28 26 44 45 10 30 31 14 15 16 17 18 13 19 20 17 33 18 34 21 22 35 36 23 25 37 24 38 28 39 27 40 29 27 41 42 43 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 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 6.7641 8.1301 7.7641 4.666 5.5321 4.666 5.5321 6.3981 5.5321 5.5321 5.5321 4.666 3.8 6.3981 4.666 5.5321 6.3981 4.666 3.8 2.9061 6.3981 4.666 2.9061 6.3981 2 5.5321 2 4.666 7.2641 6.1426 5.7441 4.1291 6.935 4.1291 6.935 4.1291 2.9132 6.935 4.1291 2.9132 1.4643 1.4643 4.1291 6.3981 6.935 -5.493 -5.127 -3.761 1.873 3.373 4.873 -4.627 4.873 1.373 0.373 -1.627 2.873 3.373 -0.127 -0.127 -2.627 -1.127 -1.127 4.373 2.8384 -3.127 -3.127 4.9077 -4.127 3.3522 4.373 4.3938 -4.127 -4.627 1.2654 1.9556 1.563 0.183 0.183 -1.437 -1.437 2.2184 -2.817 -2.817 5.5276 3.0401 4.7059 -4.437 5.493 4.563 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 10 10 11 11 12 13 13 14 15 16 16 19 20 21 22 23 25 12 26 19 26 24 28 14 15 17 18 13 19 20 17 18 21 22 23 25 24 28 27 27 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 523 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B81800000000000000000000000000000000000003C7881000000000000B1FC00001D00100000000C08C11E143DF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-[[4-[2-(trifluoromethyl)-4-pyridyl]phenyl]methyl]quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]quinazoline-2,4-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-<I>N</I>-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazoline-2,4-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-N-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazoline-2,4-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazoline-2,4-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-aminoquinazolin-4-yl)-[4-[2-(trifluoromethyl)-4-pyridyl]benzyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H16F3N5/c22-21(23,24)18-11-15(9-10-26-18)14-7-5-13(6-8-14)12-27-19-16-3-1-2-4-17(16)28-20(25)29-19/h1-11H,12H2,(H3,25,27,28,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OHUORLSQCHRXFX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.13578002 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H16F3N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=NC(=N2)N)NCC3=CC=C(C=C3)C4=CC(=NC=C4)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=NC(=N2)N)NCC3=CC=C(C=C3)C4=CC(=NC=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.13578002 29 0 0 0 0 0 0 0 1 -1