3395757 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 7 7 7 7 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 21 22 22 22 23 24 25 25 26 26 27 27 28 28 29 29 29 30 5 6 7 5 11 8 11 18 19 9 12 31 32 13 33 34 9 10 35 15 18 17 36 37 38 39 40 41 15 16 19 42 20 21 25 26 43 44 23 45 24 46 23 24 29 47 48 27 49 28 50 30 51 30 52 53 54 55 56 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8.9282 9.7942 8.9282 6.3301 8.9282 9.7942 8.0622 8.0622 8.0622 7.1962 9.7942 9.7942 8.0622 5.4641 6.3301 4.5981 10.6603 7.1962 5.4641 3.732 4.5981 2.866 2.866 3.732 10.6603 11.5263 11.5263 12.3923 2 12.3923 10.0063 10.4048 7.4516 7.8501 7.5252 10.4142 9.7942 9.1742 8.6822 8.0622 7.4422 6.3301 7.7331 4.9272 3.732 5.135 2.3291 3.732 10.1233 11.5263 11.5263 12.9292 2.31 1.4631 1.69 12.9292 1.5 0 -1.5 -3 0.5 2 2 -1 0 -1.5 -1 3 3 -1.5 -1 -1 -1.5 -2.5 -2.5 -1.5 -0 -0 -1 0.5 -2.5 -1 -3 -1.5 0.5 -2.5 1.4174 2.1077 2.1077 1.4174 0.31 3 3.62 3 3 3.62 3 -0.38 -2.81 -2.81 -2.12 0.31 -1.31 1.12 -2.81 -0.38 -3.62 -1.19 1.0369 0.81 -0.0369 -2.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 8 10 10 14 14 16 16 17 17 20 21 22 22 25 26 27 28 5 11 8 11 18 19 9 9 15 18 15 19 20 21 25 26 23 24 23 24 27 28 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 493 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00000000000C08C11F043FB097081000A003366764008280293102A009D8203864988828E2C0D9D1842408688002C8C8271080C00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-diethyl-2-phenyl-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-diethyl-6-[5-(4-methylphenyl)-3-pyridinyl]-2-phenyl-4-pyrimidinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>,<I>N</I>-diethyl-6-[5-(4-methylphenyl)pyridin-3-yl]-2-phenylpyrimidin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-diethyl-6-[5-(4-methylphenyl)pyridin-3-yl]-2-phenylpyrimidin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-diethyl-6-[5-(4-methylphenyl)pyridin-3-yl]-2-phenyl-pyrimidin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl-[2-phenyl-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H26N4/c1-4-30(5-2)25-16-24(28-26(29-25)21-9-7-6-8-10-21)23-15-22(17-27-18-23)20-13-11-19(3)12-14-20/h6-18H,4-5H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XKAYCOLXOYNOIA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.21574685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H26N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)C1=NC(=NC(=C1)C2=CN=CC(=C2)C3=CC=C(C=C3)C)C4=CC=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)C1=NC(=NC(=C1)C2=CN=CC(=C2)C3=CC=C(C=C3)C)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 41.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.21574685 30 0 0 0 0 0 0 0 1 -1