44211453 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 54 55 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 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 25 27 27 28 28 29 30 8 11 14 14 27 14 28 6 26 7 26 7 55 9 31 32 10 33 34 12 35 36 13 37 38 18 39 40 15 16 19 41 20 42 19 20 21 43 44 45 46 47 22 23 24 26 25 48 29 49 29 50 30 51 30 52 53 54 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 47 48 49 50 51 52 53 54 55 4.5981 2.866 3.732 8.9852 10.6032 9.2942 10.2942 4.5981 3.732 3.732 5.4641 2.866 6.3301 3.732 6.3301 7.1962 8.0622 2.866 7.1962 8.0622 8.9282 9.7942 8.9282 10.6603 9.7942 9.7942 2 2.866 10.6603 2 4.8101 5.2087 3.52 3.1215 3.9441 4.3426 5.8626 5.0656 2.654 2.2554 5.7932 7.1962 2.246 2.866 3.486 7.1962 8.5991 8.3913 11.1972 9.7942 1.4631 2.866 11.1972 1.4631 8.9298 0.9798 0.9798 2.4798 1.5676 1.5676 2.5186 2.5186 -0.0202 -0.5202 -1.5202 1.4798 -2.0202 0.9798 1.4798 -0.0202 1.4798 -0.0202 -3.0202 -0.5202 0.9798 -0.5202 -0.0202 -1.5202 -0.5202 -2.0202 0.9798 1.4798 2.9798 -1.5202 2.4798 -0.6028 0.0874 0.0624 -0.6279 -2.1028 -1.4126 1.9547 1.9547 -1.4376 -2.1279 -0.3302 2.0998 -3.0202 -3.6402 -3.0202 -1.1402 1.2898 -1.8302 -0.2102 -2.6402 1.1698 3.5998 -1.8302 2.7898 3.0202 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 13 13 15 16 17 17 21 21 22 23 24 25 27 28 14 27 14 28 6 26 7 26 7 15 16 19 20 19 20 22 23 24 25 29 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 476 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 9 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-pentyl-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-pentyl-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>-pentyl-<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-pentyl-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-pentyl-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 amyl-(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/C23H25N7/c1-2-3-6-16-30(23-24-14-7-15-25-23)17-18-10-12-19(13-11-18)20-8-4-5-9-21(20)22-26-28-29-27-22/h4-5,7-15H,2-3,6,16-17H2,1H3,(H,26,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PNXOVLICOUGURV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.21714383 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCN(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 CCCCCN(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 2021.05.07 399.21714383 30 0 0 0 0 0 0 0 1 -1