126041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 10 10 10 9 20 9 5 8 16 7 8 6 9 11 7 12 13 14 15 10 17 18 19 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 3 6 9 11 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 2.5369 3.403 5.135 6.001 4.269 4.269 5.135 6.001 3.403 6.8671 4.269 4.0569 3.6584 5.5335 4.7365 5.135 6.5571 7.404 7.1771 2 -0 -1.5 -0.5 1 -0 1 1.5 0 -0.5 -0.5 -0.62 1.5826 0.8923 1.975 1.975 -1.12 -1.0369 -0.81 0.0369 -0.31 6 5 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 177 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0633000000000000000000000000000000000000000200000000000000000000000001E00100800000828C18004030802C00200280002B02C0000000100000001008198000002001000C8200440000410009000002400000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>S</I>)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WQXNXVUDBPYKBA-YFKPBYRVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 142.074227566 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H10N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 142.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NCCC(N1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NCC[C@H](N1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 142.074227566 10 1 1 0 0 0 0 0 1 -1