72671559 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 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 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 22 22 23 24 24 25 25 26 26 27 28 29 29 29 4 8 32 5 8 33 14 23 47 5 48 49 21 23 21 28 10 30 11 17 18 31 15 16 12 22 21 24 14 19 20 34 35 19 36 20 37 38 39 40 41 42 43 44 45 26 46 25 27 50 28 29 27 51 52 53 54 55 56 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 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 56 4.0948 3.2857 7.6634 3.1166 2.6166 9.3954 10.2615 4.1993 10.2615 5.0653 11.1275 11.1275 6.7974 7.6634 5.0653 5.9313 10.2615 9.3954 5.9313 6.7974 10.2615 11.9935 8.5294 11.9935 8.5294 12.8595 12.8595 9.3954 7.6634 4.1668 10.7984 4.5555 3.1568 7.8754 8.274 4.5284 5.9313 9.6415 10.2615 10.8815 9.7054 8.8585 9.0854 5.9313 7.3343 11.9935 7.1264 2.8644 2 11.9935 13.3965 13.3965 9.3954 7.9734 7.1264 7.3534 -2.6101 -1.2088 1.3844 -2.818 -1.952 1.3844 2.8844 -1.6156 -0.1156 -1.1156 0.3844 1.3844 -0.1156 0.3844 -0.1156 -1.6156 -1.1156 0.3844 0.3844 -1.1156 1.8844 -0.1156 1.8844 1.8844 2.8844 0.3844 1.3844 3.3844 3.3844 -0.9964 -0.4256 -3.025 -0.6024 -0.1982 0.4921 0.1944 -2.2356 -1.1156 -1.7356 -1.1156 0.9214 0.6944 -0.1525 1.0044 -1.4256 -0.7356 1.6944 -3.3844 -1.8872 2.5044 0.0744 1.6944 4.0044 3.9214 3.6944 2.8475 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 10 10 11 11 12 13 13 15 16 22 23 24 25 26 21 23 21 28 15 16 12 22 24 19 20 19 20 26 25 27 28 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 488 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000001600000003C608000000000000001D000001C00180000000D00C11B043FB096EA1000A002326764008280293100A21DF8A02844988828A2C0D951842408788002C888271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-isopropylphenyl)-5-methyl-N-[[4-(tetrazolidin-5-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(5-tetrazolidinyl)phenyl]methyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-<I>N</I>-[[4-(tetrazolidin-5-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(tetrazolidin-5-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(1,2,3,4-tetrazolidin-5-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-methyl-2-o-cumenyl-pyrimidin-4-yl)-[4-(tetrazolidin-5-yl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27N7/c1-14(2)18-6-4-5-7-19(18)22-23-12-15(3)20(25-22)24-13-16-8-10-17(11-9-16)21-26-28-29-27-21/h4-12,14,21,26-29H,13H2,1-3H3,(H,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VGNXNHMMPAAUSQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.23279389 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H27N7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3NNNN3)C4=CC=CC=C4C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3NNNN3)C4=CC=CC=C4C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.23279389 29 0 0 0 0 0 0 0 1 -1