68205141 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 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 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 22 23 24 25 25 26 26 27 27 28 28 28 29 30 31 32 7 8 37 8 16 11 16 30 32 31 32 8 10 11 9 33 34 12 35 36 13 14 15 18 19 20 21 17 38 17 39 25 40 23 41 24 42 26 43 27 44 23 24 28 45 46 30 31 29 47 29 48 49 50 51 52 53 54 55 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 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 46 47 48 49 50 51 52 53 54 55 5.7398 6.6058 5.7398 9.2039 8.3378 4.8737 6.6058 5.7398 6.6058 3.9798 4.8737 7.4718 3.4898 3.0737 3.9798 6.6058 3.0737 7.4718 8.3378 2.4899 3.9998 9.2039 8.3378 9.2039 7.4718 2 3.5099 10.0699 2.5099 8.3378 7.4718 9.2039 7.2164 6.8178 5.9952 6.3937 5.4297 2.538 3.987 2.538 6.9349 8.3378 2.1737 4.6198 8.3378 9.7408 1.38 3.8261 9.7599 10.6068 10.3799 2.2062 8.3378 6.9349 9.7408 -0.5 1 2.5 2.5 4 1 -1 0.5 -2 0.4653 2 -2.5 -0.4064 0.9792 2.5347 2 2.0208 -3.5 -2 -0.418 -1.2666 -3.5 -4 -2.5 2.5 -1.2898 -2.1384 -4 -2.1499 2 3.5 3.5 -1.1077 -0.4174 -1.8923 -2.5826 -1.0369 0.6671 3.1546 2.3329 -3.81 -1.38 0.1153 -1.2594 -4.62 -2.19 -1.2969 -2.6717 -4.5369 -4.31 -3.4631 -2.6904 1.38 3.81 3.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 6 6 6 10 11 12 12 13 13 14 15 18 19 20 21 22 22 25 25 26 27 8 16 11 16 30 32 31 32 8 10 11 14 15 18 19 20 21 17 17 23 24 26 27 23 24 30 31 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07B80000000000000000000000000000000000000003C78C1020000000000B1FC00001C00100000000C08C11F043FF0F6C81000A003366764008280293102A009D8A03864988828A2C0D9D1842408689002C8C8271080C00EC0000040001200008000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-N-[2-(p-tolyl)ethyl]-2-pyrimidin-5-yl-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-methylphenyl)ethyl]-5-phenyl-2-(5-pyrimidinyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(4-methylphenyl)ethyl]-5-phenyl-2-pyrimidin-5-ylquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-methylphenyl)ethyl]-5-phenyl-2-pyrimidin-5-ylquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-methylphenyl)ethyl]-5-phenyl-2-pyrimidin-5-yl-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-phenyl-2-(5-pyrimidyl)quinazolin-4-yl]-[2-(p-tolyl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H23N5/c1-19-10-12-20(13-11-19)14-15-30-27-25-23(21-6-3-2-4-7-21)8-5-9-24(25)31-26(32-27)22-16-28-18-29-17-22/h2-13,16-18H,14-15H2,1H3,(H,30,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JCAVPWPBLUZKTN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.19534575 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H23N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CCNC2=NC(=NC3=CC=CC(=C32)C4=CC=CC=C4)C5=CN=CN=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CCNC2=NC(=NC3=CC=CC(=C32)C4=CC=CC=C4)C5=CN=CN=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.19534575 32 0 0 0 0 0 0 0 1 -1