63759002 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 7 7 7 7 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 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 16 16 16 17 17 17 6 10 20 10 13 10 14 7 32 33 6 7 8 9 18 19 11 21 12 22 12 23 24 15 16 15 17 25 26 27 28 29 30 31 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 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 5.4641 4.5981 3.732 8.0622 7.1962 6.3301 7.1962 8.0622 6.3301 4.5981 8.0622 7.1962 3.732 2.866 2.866 3.732 2 6.5856 6.9841 5.4641 8.5991 5.7932 8.5991 7.1962 2.3291 4.352 3.732 3.112 1.69 1.4631 2.31 8.0622 8.5991 -0.44 1.06 -0.44 -1.94 -0.44 0.06 -1.44 0.06 1.06 0.06 1.06 1.56 1.56 0.06 1.06 2.56 -0.44 -1.3323 -2.0226 -1.06 -0.25 1.37 1.37 2.18 1.37 2.56 3.18 2.56 0.0969 -0.75 -0.9769 -2.56 -1.63 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 5 6 8 9 11 13 14 10 13 10 14 6 8 9 11 12 12 15 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 224 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07380000000000000000000000000000000000000003C400000000000000001C000001C00100000000C08C11E0433D096C81000A003246264008280292102A00998A0306498882822C0D9D184240868900248C8271080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(aminomethyl)phenyl]-4,6-dimethyl-pyrimidin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(aminomethyl)phenyl]-4,6-dimethyl-2-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(aminomethyl)phenyl]-4,6-dimethylpyrimidin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(aminomethyl)phenyl]-4,6-dimethylpyrimidin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(aminomethyl)phenyl]-4,6-dimethyl-pyrimidin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(aminomethyl)phenyl]-(4,6-dimethylpyrimidin-2-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H16N4/c1-9-7-10(2)16-13(15-9)17-12-6-4-3-5-11(12)8-14/h3-7H,8,14H2,1-2H3,(H,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZXRKYFVRCDONRZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.137496527 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H16N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NC(=N1)NC2=CC=CC=C2CN)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NC(=N1)NC2=CC=CC=C2CN)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.137496527 17 0 0 0 0 0 0 0 1 -1