44211452 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 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 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 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 16 16 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 26 27 27 28 28 29 8 10 13 13 27 13 28 6 25 7 25 7 52 9 30 31 12 32 33 11 34 35 15 16 20 36 37 17 18 19 17 38 18 39 40 41 21 22 42 43 44 23 25 24 45 26 46 26 47 48 29 49 29 50 51 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 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 4.5981 2.866 3.732 8.9852 10.6032 9.2942 10.2942 4.5981 3.732 5.4641 6.3301 3.732 3.732 8.0622 7.1962 6.3301 8.0622 7.1962 8.9282 2.866 9.7942 8.9282 10.6603 9.7942 9.7942 10.6603 2 2.866 2 4.8101 5.2087 3.52 3.1215 5.8626 5.0656 3.9441 4.3426 7.1962 5.7932 8.5991 7.1962 2.556 2.3291 3.176 8.3913 11.1972 9.7942 11.1972 1.4631 2.866 1.4631 8.9298 0.4798 0.4798 1.9798 1.0676 1.0676 2.0186 2.0186 -0.5202 -1.0202 0.9798 0.4798 -2.0202 0.9798 -0.5202 0.9798 -0.5202 0.4798 -1.0202 -1.0202 -2.5202 -0.5202 -2.0202 -1.0202 -2.5202 0.4798 -2.0202 0.9798 2.4798 1.9798 -1.1028 -0.4126 -0.4376 -1.1279 1.4547 1.4547 -2.6028 -1.9126 1.5998 -0.8302 0.7898 -1.6402 -1.9833 -2.8302 -3.0572 -2.3302 -0.7102 -3.1402 -2.3302 0.6698 3.0998 2.2898 2.5202 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 11 11 14 14 15 16 19 19 21 22 23 24 27 28 13 27 13 28 6 25 7 25 7 15 16 17 18 17 18 21 22 23 24 26 26 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 462 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000001600000003C608000000000000001F400001C00180000000C00C11B043F90970A1000A2023267640082802B3102A01DF8203864988828A2C0D951842408688002C888271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-butyl-<I>N</I>-[[4-[2-(2<I>H</I>-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-N-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyl-(2-pyrimidyl)-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N7/c1-2-3-15-29(22-23-13-6-14-24-22)16-17-9-11-18(12-10-17)19-7-4-5-8-20(19)21-25-27-28-26-21/h4-14H,2-3,15-16H2,1H3,(H,25,26,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XUNMTEFZXWYNBM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.20149376 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.20149376 29 0 0 0 0 0 0 0 1 -1