60167921 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 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 14 14 15 15 16 16 17 18 19 19 20 21 21 22 22 22 23 23 24 25 25 26 27 27 28 29 29 30 24 24 7 9 33 9 13 13 20 28 30 8 31 32 14 15 11 13 16 21 20 22 17 18 19 17 34 18 35 23 24 36 37 27 28 38 25 39 40 41 42 26 43 44 26 45 46 29 47 48 30 49 50 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 9.7942 10.6603 8.0622 9.7942 10.6603 2.866 7.1962 6.3301 8.9282 11.5263 8.9282 4.5981 10.6603 6.3301 5.4641 11.5263 5.4641 4.5981 3.732 9.7942 12.3923 8.0622 12.3923 10.6603 13.2583 13.2583 2.866 3.732 2 2 7.5947 6.7976 8.0622 6.8671 5.4641 5.4641 4.0611 9.7942 12.3923 8.3722 7.5252 7.7522 12.3923 11.1972 13.7953 13.7953 2.866 4.269 1.4631 1.4631 -0.5 -2 0.5 0.5 2 -2.5 1 0.5 1 0.5 2 -0.5 1 -0.5 1 -0.5 -1 0.5 -1 2.5 1 2.5 -1 -1 0.5 -0.5 -0.5 -2 -1 -2 1.475 1.475 -0.12 -0.81 1.62 -1.62 0.81 3.12 1.62 3.0369 2.81 1.9631 -1.62 -1.31 0.81 -0.81 0.12 -2.31 -0.69 -2.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 8 8 9 10 10 11 12 12 14 15 16 19 19 21 23 25 27 29 9 13 13 20 28 30 14 15 11 16 21 20 17 18 17 18 23 27 28 25 26 26 29 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 511 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B81800000000000000000000000000000000000003C788100000000000001F400001D00100000000C00C11B143FB096C81000A002326764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(difluoromethyl)phenyl]-5-methyl-N-[[4-(3-pyridyl)phenyl]methyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(difluoromethyl)phenyl]-5-methyl-N-[[4-(3-pyridinyl)phenyl]methyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(difluoromethyl)phenyl]-5-methyl-<I>N</I>-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(difluoromethyl)phenyl]-5-methyl-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[bis(fluoranyl)methyl]phenyl]-5-methyl-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2-(difluoromethyl)phenyl]-5-methyl-pyrimidin-4-yl]-[4-(3-pyridyl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H20F2N4/c1-16-13-28-24(21-7-3-2-6-20(21)22(25)26)30-23(16)29-14-17-8-10-18(11-9-17)19-5-4-12-27-15-19/h2-13,15,22H,14H2,1H3,(H,28,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QDALJICMDNUDOR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.16560298 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H20F2N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.16560298 30 0 0 0 0 0 0 0 1 -1