6604918 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 17 8 7 7 7 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 3 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 22 20 12 6 9 12 6 10 8 12 7 8 11 13 16 23 24 14 15 14 25 17 18 26 19 27 28 29 30 31 20 32 21 33 34 35 36 22 22 37 38 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 8.1301 8.1301 6.3981 4.6381 7.2641 5.532 5.532 6.3981 6.3981 3.732 4.6381 7.2641 6.3981 3.732 2.868 7.2641 7.2641 5.532 2 7.2641 5.532 6.3981 5.7875 6.186 4.6453 3.1963 2.4712 3.2683 6.9541 7.801 7.5741 7.801 4.9951 2.3079 1.4619 1.6921 4.9951 6.3981 3.25 -1.75 -1.75 -1.7847 -0.25 -1.25 -0.25 0.25 -2.75 -1.2708 0.2847 -1.25 1.25 -0.2292 -1.7742 -3.25 1.75 1.75 -1.2775 2.75 2.75 3.25 -2.6423 -3.3326 0.9046 0.0829 -2.2506 -2.2476 -3.7869 -3.56 -2.7131 1.44 1.44 -0.7394 -0.9696 -1.8156 3.06 3.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 7 7 10 11 13 13 17 18 20 21 6 12 6 10 8 12 7 8 11 14 14 17 18 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 453 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07B20000400000000000000000000000000000000003C408000000000000081C000001E02000000000C0AC11E2433B093081000A803266274008280292107200998203866988820E2C19B91842008688702C8C8271080C00E00000020000000000000004000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-chlorophenyl)-1,7-diethyl-pyrido[2,3-d]pyrimidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-chlorophenyl)-1,7-diethyl-2-pyrido[2,3-d]pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-chlorophenyl)-1,7-diethylpyrido[2,3-d]pyrimidin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-chlorophenyl)-1,7-diethylpyrido[2,3-d]pyrimidin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-chlorophenyl)-1,7-diethyl-pyrido[2,3-d]pyrimidin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-chlorophenyl)-1,7-diethyl-pyrido[2,3-d]pyrimidin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16ClN3O/c1-3-13-8-9-14-15(11-6-5-7-12(18)10-11)20-17(22)21(4-2)16(14)19-13/h5-10H,3-4H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MNHXYNNKDDXKNP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.0981898 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16ClN3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=NC2=C(C=C1)C(=NC(=O)N2CC)C3=CC(=CC=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=NC2=C(C=C1)C(=NC(=O)N2CC)C3=CC(=CC=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.0981898 22 0 0 0 0 0 0 0 1 5