67751600 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 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 18 20 20 21 22 22 22 24 24 25 25 26 26 27 28 28 29 29 30 12 21 43 19 21 19 27 6 23 7 23 7 53 31 12 15 17 11 16 32 33 19 34 35 36 37 14 18 20 15 23 38 22 39 40 18 41 42 25 26 24 44 45 46 27 31 28 47 29 48 49 30 50 30 51 52 1 1 1 1 2 2 1 1 2 2 1 1 1 3 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 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 7.1962 8.9282 9.7942 6.2731 4.6551 5.9641 4.9641 6.3301 6.3301 11.5263 10.6603 7.1962 4.5981 5.4641 6.3301 12.3923 5.4641 4.5981 9.7942 3.732 8.0622 13.2583 5.4641 8.0622 2.866 3.732 8.9282 2 2.866 2 7.1962 11.1278 11.9248 11.0588 10.2617 7.8067 7.4082 6.8671 12.7908 11.9938 5.4641 4.0611 6.6592 12.9483 13.7953 13.5683 2.866 4.269 8.9282 1.4631 2.866 1.4631 6.3285 -1.7702 -1.7702 -3.2702 2.8176 2.8176 3.7686 3.7686 -4.2702 -0.2702 -2.2702 -1.7702 -0.7702 0.7298 1.2298 0.7298 -1.7702 -0.7702 -0.2702 -2.2702 1.2298 -2.2702 -2.2702 2.2298 -3.2702 0.7298 2.2298 -3.7702 1.2298 2.7298 2.2298 -3.7702 -2.7452 -2.7452 -1.2953 -1.2953 -0.8779 -0.1876 1.0398 -1.2953 -1.2953 -1.3902 -0.5802 -2.0802 -2.8072 -2.5802 -1.7333 0.1098 2.5398 -4.3902 0.9198 3.3498 2.5398 4.2702 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 13 13 14 17 20 20 21 24 25 26 28 29 19 21 19 27 6 23 7 23 7 15 17 14 18 15 18 25 26 24 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 585 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BC0000000000000000000000000000001600000003C608000000000000001F400001C00180000000C00C11B043FB096CA1000B20632676400A2802B3100A01DF8A038449888A8A2C0D951842408688002C888271080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-butyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methylamino]pyrimidine-5-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-butyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methylamino]-5-pyrimidinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-butyl-4-[[4-phenyl-3-(2<I>H</I>-tetrazol-5-yl)phenyl]methylamino]pyrimidine-5-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-butyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methylamino]pyrimidine-5-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-butyl-4-[[4-phenyl-3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methylamino]pyrimidine-5-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-butyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)benzyl]amino]pyrimidine-5-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22N8/c1-2-3-9-21-25-15-18(13-24)22(27-21)26-14-16-10-11-19(17-7-5-4-6-8-17)20(12-16)23-28-30-31-29-23/h4-8,10-12,15H,2-3,9,14H2,1H3,(H,25,26,27)(H,28,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HXJDGXBVGFYPAD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.19674274 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22N8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=NC=C(C(=N1)NCC2=CC(=C(C=C2)C3=CC=CC=C3)C4=NNN=N4)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=NC=C(C(=N1)NCC2=CC(=C(C=C2)C3=CC=CC=C3)C4=NNN=N4)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.19674274 31 0 0 0 0 0 0 0 1 -1