9251567 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 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 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 25 5 7 28 7 12 10 12 23 25 6 26 27 9 11 8 10 13 14 16 15 17 29 18 19 30 20 31 21 32 33 34 35 20 36 22 23 21 37 38 39 24 40 41 25 42 43 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 4.666 5.5321 4.666 7.2641 5.5321 5.5321 4.666 3.8 4.666 3.8 6.3981 5.5321 2.9061 4.666 2.9061 3.8 6.3981 6.3981 2 5.5321 2 7.2641 6.3981 8.1301 8.1301 6.1426 5.7441 4.1291 6.935 2.9132 4.1291 2.9132 4.11 3.2631 3.49 6.935 1.4643 5.5321 1.4643 7.2641 5.8612 8.6671 8.6671 -0.5 1 2.5 4 -1 -2 0.5 1 -2.5 2 -2.5 2 0.4653 -3.5 2.5347 -2 -3.5 2.5 0.9792 -4 2.0208 2 3.5 2.5 3.5 -1.1077 -0.4174 -0.81 -2.19 -0.1546 -3.81 3.1546 -1.4631 -1.69 -2.5369 -3.81 0.6671 -4.62 2.3329 1.38 3.81 2.19 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 2 2 3 3 4 4 6 6 7 8 8 9 10 11 13 14 15 17 18 18 19 22 24 7 12 10 12 23 25 9 11 8 10 13 14 15 17 19 20 21 20 22 23 21 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 415 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000000000000003C7881000000000000B1FC00001C00100000000C08C11F043FF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080800E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(o-tolylmethyl)-2-(3-pyridyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2-methylphenyl)methyl]-2-(3-pyridinyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2-methylphenyl)methyl]-2-pyridin-3-ylquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2-methylphenyl)methyl]-2-pyridin-3-ylquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2-methylphenyl)methyl]-2-pyridin-3-yl-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methylbenzyl)-[2-(3-pyridyl)quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H18N4/c1-15-7-2-3-8-16(15)14-23-21-18-10-4-5-11-19(18)24-20(25-21)17-9-6-12-22-13-17/h2-13H,14H2,1H3,(H,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SODLTYPOMHVFFM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.153146591 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1CNC2=NC(=NC3=CC=CC=C32)C4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1CNC2=NC(=NC3=CC=CC=C32)C4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.153146591 25 0 0 0 0 0 0 0 1 -1