46989688 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 7 7 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 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 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 17 17 18 19 20 21 21 22 22 23 23 25 25 26 27 27 27 8 10 32 16 19 16 20 6 24 7 24 7 46 9 28 29 12 13 11 30 31 19 20 14 33 17 34 18 24 16 21 23 18 35 36 37 38 22 39 25 27 26 40 26 41 42 43 44 45 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 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 46 3.732 2 3.732 6.2731 4.6551 5.9641 4.9641 3.732 4.5981 2.866 2.866 4.5981 5.4641 5.4641 2.866 2.866 6.3301 6.3301 2 3.732 3.732 3.732 2 5.4641 2.866 2 4.5981 3.52 3.1215 2.654 2.2554 4.269 4.0611 5.4641 6.8671 6.8671 1.4631 4.269 4.269 1.4631 2.866 1.4631 4.2881 5.135 4.9081 6.3285 0.2298 -2.7702 -2.7702 4.8176 4.8176 5.7686 5.7686 1.2298 1.7298 -0.2702 -1.2702 2.7298 1.2298 3.2298 -4.2702 -3.2702 1.7298 2.7298 -1.7702 -1.7702 -4.7702 -5.7702 -4.7702 4.2298 -6.2702 -5.7702 -6.2702 1.8124 1.1221 0.3124 -0.3779 -0.0802 3.0398 0.6098 1.4198 3.0398 -1.4602 -1.4602 -4.4602 -4.4602 -6.8902 -6.0802 -6.8072 -6.5802 -5.7333 6.2702 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 9 9 11 11 12 13 14 15 15 17 21 22 23 25 16 19 16 20 6 24 7 24 7 12 13 19 20 14 17 18 21 23 18 22 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07B80000000000000000000000000000001600000003C608000000000000001F400001C00180000000C00C11B043F9096CA1000A2023267640082802B3100A01DF8A02844988828A2C0D951842408688002C888271080400E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[2-(m-tolyl)pyrimidin-5-yl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[2-(3-methylphenyl)-5-pyrimidinyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]methanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-1-[3-(2<I>H</I>-tetrazol-5-yl)phenyl]methanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]methanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-1-[3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(m-tolyl)pyrimidin-5-yl]methyl-[3-(2H-tetrazol-5-yl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H19N7/c1-14-4-2-6-17(8-14)19-22-12-16(13-23-19)11-21-10-15-5-3-7-18(9-15)20-24-26-27-25-20/h2-9,12-13,21H,10-11H2,1H3,(H,24,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KJJYWKADBJZSRL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.17019364 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H19N7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)C2=NC=C(C=N2)CNCC3=CC(=CC=C3)C4=NNN=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)C2=NC=C(C=N2)CNCC3=CC(=CC=C3)C4=NNN=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.17019364 27 0 0 0 0 0 0 0 1 -1