19791935 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 7 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 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 2 2 3 3 4 4 5 5 6 6 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 17 17 18 18 19 20 21 22 22 23 23 23 24 24 25 25 26 26 27 28 28 30 13 21 44 16 21 16 27 6 29 7 29 7 53 31 10 11 32 33 16 34 35 23 36 37 13 17 18 38 39 15 19 20 22 24 19 40 20 41 42 43 25 26 29 45 46 47 28 48 27 31 30 49 50 30 51 52 1 1 1 1 2 2 1 1 2 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 7.1962 8.9282 9.7942 5.5116 4.7026 6.1808 5.6808 6.3301 11.5263 10.6603 12.3923 6.3301 7.1962 4.5981 3.732 9.7942 5.4641 6.3301 4.5981 5.4641 8.0622 3.732 13.2583 2.866 8.0622 2.866 8.9282 2 4.5981 2 7.1962 11.9248 11.1278 10.2617 11.0588 11.9938 12.7908 7.4082 7.8067 5.4641 6.8671 4.0611 5.4641 6.6592 13.5683 13.7953 12.9483 2.866 2.866 8.9282 1.4631 1.4631 6.7974 1.6012 1.6012 3.1012 -2.492 -3.8933 -3.2352 -4.1012 4.1012 2.1012 1.6012 1.6012 0.1012 0.6012 -0.8988 -1.3988 2.1012 0.6012 -0.8988 0.1012 -1.3988 2.1012 -2.3988 2.1012 -0.8988 3.1012 -2.8988 3.6012 -1.3988 -2.8988 -2.3988 3.6012 2.5762 2.5762 1.1263 1.1263 1.1263 1.1263 0.0186 0.7089 1.2212 -1.2088 0.4112 -2.0188 1.9112 1.5643 2.4112 2.6382 -0.2788 -3.5188 4.2212 -1.0888 -2.7088 -3.1704 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 12 12 14 14 15 15 17 18 21 22 24 25 26 28 16 21 16 27 6 29 7 29 7 17 18 19 20 22 24 19 20 25 26 28 27 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 583 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BC0000000000000000000000000000001600000003C608000000000000001F400001C00180000000C00C11B043FB096CA1000B20632676400A2802B3100A01DF8A038449888A8A2C0D951842408688002C888271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]-5-pyrimidinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-4-[[4-[2-(2<I>H</I>-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-4-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]amino]pyrimidine-5-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H22N8/c1-2-3-8-21-25-15-18(13-24)22(27-21)26-14-16-9-11-17(12-10-16)19-6-4-5-7-20(19)23-28-30-31-29-23/h4-7,9-12,15H,2-3,8,14H2,1H3,(H,25,26,27)(H,28,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AJEUTGSFZPMBDU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.19674274 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H22N8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.19674274 31 0 0 0 0 0 0 0 1 -1