54092187 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 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 19 19 21 22 22 23 23 24 18 22 18 23 5 20 6 20 6 38 8 12 13 10 16 11 14 15 17 20 18 25 26 14 27 15 28 29 30 19 31 21 32 21 33 34 24 35 24 36 37 1 2 2 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 2.866 3.732 8.1192 9.7372 8.4282 9.4282 7.1962 8.0622 5.4641 8.9282 4.5981 7.1962 6.3301 6.3301 5.4641 8.0622 9.7942 3.732 8.9282 8.9282 9.7942 2 2.866 2 4.9966 4.1996 7.7331 6.3301 6.3301 4.9272 7.5252 10.3312 8.9282 10.3312 1.4631 2.866 1.4631 8.0638 0.9798 -0.5202 1.0676 1.0676 2.0186 2.0186 -0.5202 -1.0202 0.4798 -0.5202 0.9798 0.4798 -1.0202 0.9798 -0.5202 -2.0202 -1.0202 0.4798 -2.5202 0.4798 -2.0202 0.4798 -1.0202 -0.5202 1.4547 1.4547 0.7898 -1.6402 1.5998 -0.8302 -2.3302 -0.7102 -3.1402 -2.3302 0.7898 -1.6402 -0.8302 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 1 1 2 2 3 3 4 4 5 7 7 8 8 9 9 10 12 13 16 17 19 22 23 18 22 18 23 5 20 6 20 6 12 13 10 16 14 15 17 14 15 19 21 21 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 378 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B80000000000000000000000000000001600000003C608000000000000001F400001C00180000000C00C11B043D90960A1000A2023267640082802B3102A01DF8203864988828A2C0D951842408688002C888271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[2-(2<I>H</I>-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H14N6/c1-2-5-16(18-21-23-24-22-18)15(4-1)14-8-6-13(7-9-14)12-17-19-10-3-11-20-17/h1-11H,12H2,(H,21,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MUQJLLWDJCDMNL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.12799447 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H14N6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C2=CC=C(C=C2)CC3=NC=CC=N3)C4=NNN=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C2=CC=C(C=C2)CC3=NC=CC=N3)C4=NNN=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.12799447 24 0 0 0 0 0 0 0 1 -1