60167889 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 57 58 59 60 61 62 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 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 1 1 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 23 23 23 24 25 26 26 26 27 27 28 28 29 30 30 31 32 32 32 8 9 17 9 10 10 22 29 31 6 11 12 33 7 14 10 16 13 34 35 15 36 37 38 39 40 41 19 20 18 42 22 26 21 43 44 45 46 21 47 24 48 25 49 50 51 24 25 27 52 53 54 55 56 28 29 30 57 58 31 59 32 60 61 62 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8.9282 10.6603 11.5263 3.732 11.5263 12.3923 12.3923 8.0622 9.7942 11.5263 11.5263 10.6603 7.1962 13.2583 9.7942 13.2583 8.9282 14.1244 6.3301 7.1962 14.1244 10.6603 5.4641 5.4641 6.3301 8.9282 4.5981 3.732 4.5981 2.866 2.866 2 12.0632 8.4607 7.6636 10.9063 11.5263 12.1463 10.9703 10.1233 10.3503 13.2583 13.2583 8.3082 8.9282 9.5482 14.6613 6.3301 7.7331 14.6613 10.6603 4.9272 6.3301 9.2382 8.3913 8.6182 3.732 5.135 2.3291 1.69 1.4631 2.31 0.5 0.5 2 -2.5 -1 -0.5 0.5 1 1 1 -2 -0.5 0.5 -1 2 1 -0.5 -0.5 1 -0.5 0.5 2.5 -0.5 0.5 -1 2.5 -1 -0.5 -2 -1 -2 -2.5 -1.31 1.475 1.475 -2 -2.62 -2 0.0369 -0.19 -1.0369 -1.62 1.62 -0.5 -1.12 -0.5 -0.81 1.62 -0.81 0.81 3.12 0.81 -1.62 3.0369 2.81 1.9631 0.12 -2.31 -0.69 -1.9631 -2.81 -3.0369 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 6 6 7 9 13 13 14 15 16 18 19 20 23 23 27 27 28 30 9 10 10 22 29 31 7 14 16 15 19 20 18 22 21 21 24 25 24 25 28 29 30 31 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 558 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 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00000000000D08C11F043FB097081000A003366764008280293102A009D8203864988828E2C0D9D1842408688002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-isopropylphenyl)-N,5-dimethyl-N-[[4-(6-methyl-3-pyridyl)phenyl]methyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N,5-dimethyl-N-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-4-pyrimidinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>,5-dimethyl-<I>N</I>-[[4-(6-methylpyridin-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N,5-dimethyl-N-[[4-(6-methylpyridin-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N,5-dimethyl-N-[[4-(6-methylpyridin-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl-(5-methyl-2-o-cumenyl-pyrimidin-4-yl)-[4-(6-methyl-3-pyridyl)benzyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H30N4/c1-19(2)25-8-6-7-9-26(25)27-30-16-20(3)28(31-27)32(5)18-22-11-14-23(15-12-22)24-13-10-21(4)29-17-24/h6-17,19H,18H2,1-5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TVJBRAQIWHHJKX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.24704697 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H30N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC=C(C=C1)C2=CC=C(C=C2)CN(C)C3=NC(=NC=C3C)C4=CC=CC=C4C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC=C(C=C1)C2=CC=C(C=C2)CN(C)C3=NC(=NC=C3C)C4=CC=CC=C4C(C)C 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 2021.05.07 422.24704697 32 0 0 0 0 0 0 0 1 -1