39965 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 7 7 7 7 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 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 16 16 16 17 17 17 18 18 18 13 14 7 13 14 13 15 16 14 15 15 17 18 8 9 19 10 20 21 11 22 23 12 24 25 12 26 27 28 29 30 31 32 33 34 35 36 37 38 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 28 29 30 31 32 33 34 35 36 37 38 2 5.4641 3.732 2.866 4.5981 3.732 3.732 4.5981 2.866 4.5981 2.866 3.732 2.866 4.5981 3.732 2 4.5981 2.866 4.269 4.8101 5.2087 2.2554 2.654 5.2087 4.8101 2.654 2.2554 4.1306 3.3335 1.69 1.4631 2.31 4.2881 5.135 4.9081 2.556 2.3291 3.176 0.25 0.25 0.25 -1.25 -1.25 -2.75 1.25 1.75 1.75 2.75 2.75 3.25 -0.25 -0.25 -1.75 -1.75 -3.25 -3.25 0.94 1.1674 1.8577 1.8577 1.1674 2.6423 3.3326 3.3326 2.6423 3.725 3.725 -1.2131 -2.06 -2.2869 -3.7869 -3.56 -2.7131 -2.7131 -3.56 -3.7869 8 8 8 8 8 8 3 3 4 4 5 5 13 14 13 15 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 386 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B000000000000000000000000000000000000000304000000000000000000000001E00000000000828C100040300030000002800000034000000010000000100000800008000020080000400000807220000011000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclohexyl-6-(dimethylamino)-1-methyl-s-triazine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CAWXEEYDBZRFPE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.15862589 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H20N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.15862589 18 0 0 0 0 0 0 0 1 -1