67929958 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 7 7 7 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 1 2 2 3 3 4 4 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 4 5 18 5 6 5 7 9 10 8 11 8 12 19 13 20 14 21 22 23 24 16 25 15 26 15 27 28 17 29 30 31 32 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 12 7 25 16 17 29 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 6.8671 6.001 5.135 7.7331 6.001 5.135 4.269 4.269 8.5991 7.7331 5.135 3.403 9.4651 8.5991 9.4651 2.5369 2.5369 6.8671 3.732 8.5991 7.1962 5.755 5.135 4.515 3.403 10.0021 8.5991 10.0021 2 3.1569 2.5369 1.9169 -1.19 0.31 -1.19 -0.69 -0.69 0.81 -0.69 0.31 -1.19 0.31 1.81 -1.19 -0.69 0.81 0.31 -0.69 0.31 -1.81 0.62 -1.81 0.62 1.81 2.43 1.81 -1.81 -1 1.43 0.62 -1 0.31 0.93 0.31 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 6 7 9 10 13 14 5 6 5 7 9 10 8 8 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 246 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07300000000000000000000000000000000000000003C400000000000000001C000001C0010000000080881160033D096C81000A001246264008280292102A0099820306498882822C0D9D184240868900248C8271000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-N-phenyl-6-[(Z)-prop-1-enyl]pyrimidin-2-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-N-phenyl-6-[(Z)-prop-1-enyl]-2-pyrimidinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-<I>N</I>-phenyl-6-[(<I>Z</I>)-prop-1-enyl]pyrimidin-2-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-N-phenyl-6-[(Z)-prop-1-enyl]pyrimidin-2-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-N-phenyl-6-[(Z)-prop-1-enyl]pyrimidin-2-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]-phenyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H15N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h3-10H,1-2H3,(H,15,16,17)/b7-3- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NSGCDSTYYSDETE-CLTKARDFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 225.126597491 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H15N3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 225.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CC1=NC(=NC(=C1)C)NC2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C=C\C1=NC(=NC(=C1)C)NC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 225.126597491 17 0 0 0 1 1 0 0 1 -1