54696224 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 8 8 8 7 7 7 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 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 11 35 13 14 15 9 15 17 9 14 26 13 15 18 9 11 13 11 12 14 16 24 25 19 20 27 28 29 30 31 32 21 33 22 34 23 36 23 37 38 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 6.3301 8.0785 4.5981 9.8602 8.0901 6.3301 8.9962 7.1962 7.1962 5.4641 6.3301 4.5981 8.0901 5.4641 8.9962 3.732 8.0785 9.8602 3.732 2.866 2.866 2 2 4.9966 4.1996 6.3301 7.4586 8.0714 8.6985 10.1723 10.396 9.5482 4.269 2.866 5.7932 2.866 1.4631 1.4631 1.8623 1.8969 -1.1377 -1.1618 -1.1724 -1.1377 0.3831 0.3623 -0.6377 0.3623 0.8623 0.8623 0.897 -0.6377 -0.6585 0.3623 -2.1723 0.8864 -0.6377 0.8623 -1.1377 0.3623 -0.6377 1.3372 1.3372 -1.7577 -2.1651 -2.7923 -2.1795 0.3507 1.1985 1.4222 -0.9477 1.4823 2.1723 -1.7577 0.6723 -0.9477 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 8 10 10 16 16 19 20 21 22 9 15 9 14 13 15 9 11 13 11 14 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 644 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3800000000000000000000000000000000000000304080000000000000810000001E00100800000C04819804330083C002008802215250008200002020000888010800C88824368091108460002AA7220899471888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-benzyl-5-hydroxy-1,3-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,4,7-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-hydroxy-1,3-dimethyl-6-(phenylmethyl)-8H-pyrido[2,3-d]pyrimidine-2,4,7-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-benzyl-5-hydroxy-1,3-dimethyl-8<I>H</I>-pyrido[2,3-d]pyrimidine-2,4,7-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-benzyl-5-hydroxy-1,3-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,4,7-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-dimethyl-5-oxidanyl-6-(phenylmethyl)-8H-pyrido[2,3-d]pyrimidine-2,4,7-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-benzyl-5-hydroxy-1,3-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,4,7-trione InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15N3O4/c1-18-13-11(15(22)19(2)16(18)23)12(20)10(14(21)17-13)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,17,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YXRFQBNSGRSULK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.10625597 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H15N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C(=C(C(=O)N2)CC3=CC=CC=C3)O)C(=O)N(C1=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C(=C(C(=O)N2)CC3=CC=CC=C3)O)C(=O)N(C1=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.10625597 23 0 0 0 0 0 0 0 1 -1