3233623 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 9 9 9 11 12 12 12 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 24 24 25 26 27 27 28 29 29 29 23 23 23 10 15 30 10 13 11 13 19 28 26 27 10 11 16 17 13 14 18 20 23 19 31 32 21 33 22 34 24 35 26 25 36 22 37 38 25 39 40 41 28 29 42 43 44 45 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 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 6.2641 8.2641 7.2641 4.666 5.5321 4.666 6.3981 4.666 3.8 4.666 3.8 6.3981 5.5321 7.2641 5.5321 2.9061 2.9061 6.3981 5.5321 8.1301 2 2 7.2641 7.2641 8.1301 4.666 5.5321 6.3981 5.5321 4.1291 6.1426 5.7441 2.9132 2.9132 5.8612 8.6671 1.4643 1.4643 7.2641 8.6671 4.1291 6.935 4.9121 5.5321 6.1521 1.5 1.5 0.5 -0 1.5 3 -2 -3 1.5 1 2.5 3 2.5 2.5 -0.5 0.9653 3.0347 4 -1.5 3 1.4792 2.5208 1.5 4.5 4 -2 -3.5 -3 -4.5 -0.31 -0.6077 0.0826 0.3454 3.6546 4.31 2.69 1.1671 2.8329 5.12 4.31 -1.69 -3.31 -4.5 -5.12 -4.5 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 8 8 9 9 9 11 12 12 14 16 17 18 19 20 21 24 27 10 13 11 13 19 28 26 27 10 11 16 17 14 18 20 21 22 24 26 25 22 25 28 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 531 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 1 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 00000371E07B81800000000000000000000000000000000000003C7881000000000000B1FC00001D00100000000C08C11F143FF0F6C81000A0033667640082802D3112A009D8A03874988868E2C0D9D1942408688002C8C8271080800E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(5-methylpyrazin-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(5-methyl-2-pyrazinyl)methyl]-2-[2-(trifluoromethyl)phenyl]-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(5-methylpyrazin-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(5-methylpyrazin-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(5-methylpyrazin-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5-methylpyrazin-2-yl)methyl-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H16F3N5/c1-13-10-26-14(11-25-13)12-27-19-16-7-3-5-9-18(16)28-20(29-19)15-6-2-4-8-17(15)21(22,23)24/h2-11H,12H2,1H3,(H,27,28,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MKUIMZKCTLFEPQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 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 CC1=CN=C(C=N1)CNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CN=C(C=N1)CNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 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