19821730 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 56 57 7 7 7 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 18 19 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 28 29 29 30 30 32 32 34 15 19 43 17 19 17 28 8 31 10 31 9 33 11 33 10 56 11 57 13 14 35 36 17 37 38 26 39 40 16 41 42 21 22 20 24 25 23 27 29 24 44 25 45 28 31 46 47 48 49 50 30 33 51 32 52 34 53 34 54 55 1 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 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 56 57 8.0622 8.9282 10.6603 10.6032 8.9852 3.675 2.057 10.2942 3.366 9.2942 2.366 10.6603 9.7942 10.6603 7.1962 6.3301 9.7942 4.5981 8.9282 3.732 6.3301 5.4641 9.7942 5.4641 4.5981 11.5263 2.866 10.6603 3.732 2 9.7942 2.866 2.866 2 11.2708 10.8723 9.1836 9.5822 10.0497 10.4482 6.7976 7.5947 8.0622 6.8671 5.4641 5.4641 4.0611 11.2163 12.0632 11.8363 11.1972 4.269 1.4631 2.866 1.4631 10.6587 3.7304 0.9798 -0.5202 -0.5202 2.5676 2.5676 0.392 0.392 3.5186 -0.5591 3.5186 -0.5591 -2.5202 -2.0202 -3.5202 0.4798 0.9798 -1.0202 1.9798 0.4798 2.4798 1.9798 0.4798 0.9798 2.4798 0.9798 -4.0202 1.9798 0.4798 3.4798 2.4798 1.9798 3.9798 0.9798 3.4798 -2.6279 -1.9376 -1.9126 -2.6028 -3.4126 -4.1028 0.0048 0.0048 1.5998 2.2898 -0.1402 3.0998 0.6698 -4.5572 -4.3302 -3.4833 0.7898 3.7898 2.1698 4.5998 3.7898 4.0202 -1.0607 8 8 8 8 8 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 6 7 7 8 9 16 16 18 18 19 20 20 21 22 23 27 29 30 32 17 19 17 28 8 31 10 31 9 33 11 33 10 11 21 22 24 25 23 27 29 24 25 28 30 32 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 602 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E07BC000000000000000000000000000000162C000003C608000000000000001FC00001C00180000000C00C11B043FB096CA1000A2023267640082802B3100A01DF8A03844988828A2C0D951842408688002C888271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-5-(2H-tetrazol-5-yl)-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 2-butyl-5-(2H-tetrazol-5-yl)-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 2-butyl-5-(2<I>H</I>-tetrazol-5-yl)-<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 2-butyl-5-(2H-tetrazol-5-yl)-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 2-butyl-5-(2H-1,2,3,4-tetrazol-5-yl)-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 [2-butyl-5-(2H-tetrazol-5-yl)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/C23H23N11/c1-2-3-8-20-24-14-19(23-29-33-34-30-23)21(26-20)25-13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-27-31-32-28-22/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,24,25,26)(H,27,28,31,32)(H,29,30,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KIHFNEUYNHQXSW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.21378978 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H23N11 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.5 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)C5=NNN=N5 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)C5=NNN=N5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 147 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.21378978 34 0 0 0 0 0 0 0 1 -1