19792043 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 35 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 2 3 3 4 4 5 5 6 6 7 7 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 25 26 26 27 27 28 28 29 29 31 27 12 15 40 14 15 14 25 7 30 8 30 8 55 10 11 32 33 14 34 35 23 36 37 13 38 39 19 20 18 17 21 22 24 26 25 27 21 41 22 42 43 44 45 46 47 28 30 48 29 49 50 51 31 52 31 53 54 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 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 54 55 7.1962 7.1962 8.9282 9.7942 4.7026 5.5116 5.6808 6.1808 11.5263 10.6603 12.3923 7.1962 6.3301 9.7942 8.0622 4.5981 3.732 8.0622 6.3301 5.4641 5.4641 4.5981 13.2583 3.732 8.9282 2.866 7.1962 2.866 2 4.5981 2 11.9248 11.1278 10.2617 11.0588 11.9938 12.7908 7.4082 7.8067 6.6592 6.8671 5.4641 5.4641 4.0611 13.5683 13.7953 12.9483 8.9282 2.866 6.5856 6.9841 2.866 1.4631 1.4631 5.9329 4.6344 1.6344 1.6344 3.1344 -3.8601 -2.4588 -4.068 -3.202 2.1344 1.6344 1.6344 0.6344 0.1344 2.1344 2.1344 -0.8656 -1.3656 3.1344 -0.8656 0.6344 -1.3656 0.1344 2.1344 -2.3656 3.6344 -0.8656 3.6344 -2.8656 -1.3656 -2.8656 -2.3656 2.6094 2.6094 1.1595 1.1595 1.1595 1.1595 0.0518 0.7421 1.9444 -1.1756 1.2544 -1.9856 0.4444 1.5975 2.4444 2.6714 4.2544 -0.2456 3.7421 3.0518 -3.4856 -1.0556 -2.6756 -4.6344 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 7 13 13 15 16 16 17 17 18 19 20 24 26 28 29 14 15 14 25 7 30 8 30 8 19 20 18 21 22 24 26 25 21 22 28 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 516 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80000010000000000000000000000001600000003C608000000000000001F400001C00580000014C00C11B043FB096CA1000A2023267640082802B3100A01DF8A03844B88828A2C0D951842408688002C888271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(bromomethyl)-2-butyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(bromomethyl)-2-butyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(bromomethyl)-2-butyl-<I>N</I>-[[4-[2-(2<I>H</I>-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(bromomethyl)-2-butyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(bromomethyl)-2-butyl-N-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(bromomethyl)-2-butyl-pyrimidin-4-yl]-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24BrN7/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,2-3,8,13-14H2,1H3,(H,25,26,27)(H,28,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UGZHYUULJDCCTQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.12766 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24BrN7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 478.4 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)CBr 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)CBr 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 2021.10.14 477.12766 31 0 0 0 0 0 0 0 1 -1