985526 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 35 35 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 11 12 13 14 15 16 17 18 18 18 19 19 19 15 16 12 18 13 19 11 9 10 11 10 12 10 13 17 15 14 14 20 16 17 21 22 23 24 25 26 27 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 2 1 2 1 1 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 2 3.732 5.4641 2 2 3.732 4.5981 2.866 4.5981 3.732 2.866 4.5981 2.866 3.732 2.866 3.732 4.5981 5.4641 2 3.732 5.135 4.8441 5.4641 6.0841 1.38 2 2.62 2.5 3.5 -2.5 -2.5 0.5 0.5 -1 -1 1 -0.5 1 -2 -2 -2.5 2 2.5 2 -3.5 -3.5 -3.12 2.31 -3.5 -4.12 -3.5 -3.5 -4.12 -3.5 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 11 12 13 15 16 9 11 10 12 10 13 17 15 14 14 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 417 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B0000018000000000000000000000000000000002C4000000000000000018000001E00480000018800C19206339496081400A800317374009088290122A0171820366C50A40D004468480404280B090E4021200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dibromo-2-(4,6-dimethoxypyrimidin-2-yl)pyridazin-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dibromo-2-(4,6-dimethoxy-2-pyrimidinyl)-3-pyridazinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dibromo-2-(4,6-dimethoxypyrimidin-2-yl)pyridazin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dibromo-2-(4,6-dimethoxypyrimidin-2-yl)pyridazin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-bis(bromanyl)-2-(4,6-dimethoxypyrimidin-2-yl)pyridazin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dibromo-2-(4,6-dimethoxypyrimidin-2-yl)pyridazin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H8Br2N4O3/c1-18-6-3-7(19-2)15-10(14-6)16-9(17)8(12)5(11)4-13-16/h3-4H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IBDYVAJRWQQXGO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.89427 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H8Br2N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.00 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=NC(=N1)N2C(=O)C(=C(C=N2)Br)Br)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=NC(=N1)N2C(=O)C(=C(C=N2)Br)Br)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.89632 19 0 0 0 0 0 0 0 1 -1