447077 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 17 17 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 13 14 14 15 15 15 16 18 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 28 29 29 29 18 19 26 29 12 10 12 15 10 17 17 20 35 16 17 12 13 14 11 13 16 30 18 19 31 32 33 34 21 22 24 25 23 36 23 37 38 26 39 27 40 28 28 41 42 43 44 45 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 2 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 2.866 4.5981 12.4583 3.732 5.4641 7.2241 8.9942 8.1301 4.5981 6.3301 6.3301 4.5981 5.4641 3.732 5.4641 7.2241 8.1301 2.866 3.732 9.8622 2 2.866 2 10.7263 9.866 11.5942 10.734 11.5981 13.3263 5.4641 4.8441 5.4641 6.0841 7.2169 8.9918 1.4631 2.866 1.4631 10.7239 9.3303 10.7364 12.1362 13.6342 13.8644 13.0183 -0.75 2.25 -1.2875 -1.25 -1.25 -1.2847 -1.2741 0.2708 0.25 -0.75 0.25 -0.75 0.75 0.75 -2.25 0.7847 -0.7708 0.25 1.75 -0.7775 0.75 2.25 1.75 -1.2808 0.2225 -0.7842 0.7192 0.2158 -0.7908 1.37 -2.25 -2.87 -2.25 1.4046 -1.8942 0.44 2.87 2.06 -1.9008 0.5346 1.3392 0.5238 -1.329 -0.4829 -0.2527 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 9 9 10 11 11 14 14 18 19 20 20 21 22 24 25 26 27 10 12 10 17 16 17 12 13 11 13 16 18 19 21 22 24 25 23 23 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 626 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 00000371E07BA0004600000000000000000000000000000000003C608100000000000081D000001E06100000000C0AC1DA24BFF197C81008A80237777400828029310FB009D8392866D88828B2E1DFD184240C689702C8C9A71888808E00000000208100000000000041020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(2,6-dichlorophenyl)-8-methyl-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(2,6-dichlorophenyl)-8-methyl-2-[3-(methylthio)anilino]-7-pyrido[2,3-d]pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(2,6-dichlorophenyl)-8-methyl-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(2,6-dichlorophenyl)-8-methyl-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[2,6-bis(chloranyl)phenyl]-8-methyl-2-[(3-methylsulfanylphenyl)amino]pyrido[2,3-d]pyrimidin-7-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(2,6-dichlorophenyl)-8-methyl-2-[3-(methylthio)anilino]pyrido[2,3-d]pyrimidin-7-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VAARYSWULJUGST-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.0421877 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H16Cl2N4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC(=CC=C4)SC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC(=CC=C4)SC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.0421877 29 0 0 0 0 0 0 0 1 -1