70680606 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 8 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 14 15 16 16 16 17 17 18 18 19 15 6 8 11 12 27 28 13 17 13 18 7 10 9 13 9 15 20 12 21 14 22 14 23 16 24 25 26 19 29 19 30 31 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 2 1 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 5.724 5.135 2.5369 5.724 7.3704 5.135 6.0812 6.0812 6.6648 4.269 4.269 3.403 6.3919 3.403 6.3919 7.3704 6.0347 7.6811 7.0132 7.2848 4.269 4.269 2.866 7.2425 7.9771 7.4983 2 2.5369 5.6207 8.2877 7.2058 -3.0779 -1.0784 0.4216 1.9212 1.3831 -0.0784 0.2264 -1.3831 -0.5784 0.4216 -1.5784 -0.0784 1.1769 -1.0784 -2.3336 -2.5398 2.8717 2.3336 3.0779 -0.5784 1.0416 -2.1984 -1.3884 -3.1465 -2.6677 -1.9332 0.1116 1.0416 3.3332 2.4615 3.6672 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 4 4 5 5 6 6 7 8 10 11 12 17 18 6 8 11 13 17 13 18 7 10 9 9 12 14 14 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 342 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073A0000000000000000000000000000001600000002C580000000000005801F800001E00100000000C0CC19F043FD0B74C1800A803B67764008280293702A009D821B864D88828F2C0DDF1842508689002C8C9A71889C09E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(7-amino-1-pyrimidin-2-yl-indolizin-3-yl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[7-amino-1-(2-pyrimidinyl)-3-indolizinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(7-amino-1-pyrimidin-2-ylindolizin-3-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(7-amino-1-pyrimidin-2-ylindolizin-3-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(7-azanyl-1-pyrimidin-2-yl-indolizin-3-yl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[7-amino-1-(2-pyrimidyl)indolizin-3-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12N4O/c1-9(19)12-8-11(14-16-4-2-5-17-14)13-7-10(15)3-6-18(12)13/h2-8H,15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PSDYTFPEBOCDIW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.10111102 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC(=C2N1C=CC(=C2)N)C3=NC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC(=C2N1C=CC(=C2)N)C3=NC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.10111102 19 0 0 0 0 0 0 0 1 -1