5063945 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 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 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 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 5 6 7 5 11 8 11 18 19 9 12 30 31 13 32 33 9 10 34 14 18 16 35 36 37 38 39 40 15 41 17 19 20 21 22 23 42 43 24 44 25 45 27 46 28 47 26 48 26 49 50 29 51 29 52 53 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 1 1 2 1 2 1 1 1 1 2 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 8.0622 8.9282 8.0622 5.4641 8.0622 8.9282 7.1962 7.1962 7.1962 6.3301 8.9282 8.9282 7.1962 5.4641 4.5981 9.7942 3.732 6.3301 4.5981 9.7942 10.6603 3.732 2.866 10.6603 11.5263 11.5263 2.866 2 2 9.1403 9.5388 6.5856 6.9841 6.6592 9.5482 8.9282 8.3082 7.8162 7.1962 6.5762 5.4641 6.8671 4.0611 9.2573 10.6603 4.269 2.866 10.6603 12.0632 12.0632 2.866 1.4631 1.4631 1.5 0 -1.5 -3 0.5 2 2 -1 0 -1.5 -1 3 3 -1 -1.5 -1.5 -1 -2.5 -2.5 -2.5 -1 -0 -1.5 -3 -1.5 -2.5 0.5 -1 -0 1.4174 2.1077 2.1077 1.4174 0.31 3 3.62 3 3 3.62 3 -0.38 -2.81 -2.81 -2.81 -0.38 0.31 -2.12 -3.62 -1.19 -2.81 1.12 -1.31 0.31 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 15 16 16 17 17 20 21 22 23 24 25 27 28 5 11 8 11 18 19 9 9 14 18 15 19 20 21 22 23 24 25 27 28 26 26 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 467 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 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00000000000C08C11F043FB097081000A003366764008280293102A009D8203864988828E2C0D9D1842408688002C8C8271080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-diethyl-2-phenyl-6-(5-phenyl-3-pyridyl)pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-diethyl-2-phenyl-6-(5-phenyl-3-pyridinyl)-4-pyrimidinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>,<I>N</I>-diethyl-2-phenyl-6-(5-phenylpyridin-3-yl)pyrimidin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-diethyl-2-phenyl-6-(5-phenylpyridin-3-yl)pyrimidin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-diethyl-2-phenyl-6-(5-phenylpyridin-3-yl)pyrimidin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl-[2-phenyl-6-(5-phenyl-3-pyridyl)pyrimidin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H24N4/c1-3-29(4-2)24-16-23(27-25(28-24)20-13-9-6-10-14-20)22-15-21(17-26-18-22)19-11-7-5-8-12-19/h5-18H,3-4H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PESUHRKBVNRGBN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.20009678 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H24N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)C1=NC(=NC(=C1)C2=CN=CC(=C2)C3=CC=CC=C3)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=CC=C3)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 2021.05.07 380.20009678 29 0 0 0 0 0 0 0 1 -1