69608177 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 17 9 8 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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 27 28 28 29 30 30 31 15 22 9 10 8 14 34 14 27 21 27 29 31 12 13 15 16 11 32 33 18 19 15 35 16 36 17 37 20 21 22 38 23 39 24 40 41 25 25 42 26 43 44 28 29 45 30 46 47 31 48 49 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 20 17 40 24 26 43 3 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 2.866 3.732 4.5981 4.5981 6.3301 7.1962 2.866 4.5981 4.5981 5.4641 5.4641 3.732 5.4641 5.4641 3.732 5.4641 5.4641 4.5981 6.3301 4.5981 6.3301 4.5981 6.3301 4.5981 5.4641 3.732 7.1962 2.866 3.732 2 2 6.0747 5.6762 4.0611 3.1951 6.001 6.001 4.0611 6.8671 4.0611 6.3301 6.8671 5.135 5.4641 7.7331 2.866 4.269 1.4631 1.4631 -1.75 -6.25 -2.75 1.25 1.25 2.75 6.25 0.25 -1.75 -3.25 -4.25 -0.25 -0.25 1.75 -1.25 -1.25 2.75 -4.75 -4.75 3.25 3.25 -5.75 -5.75 4.25 -6.25 4.75 1.75 4.25 5.75 4.75 5.75 -3.3577 -2.6674 1.56 0.06 0.06 -1.56 -4.44 -4.44 2.94 3.87 -6.06 4.56 -6.87 1.44 3.63 6.06 4.44 6.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 5 5 6 6 7 7 8 8 9 9 11 11 12 13 14 17 18 19 20 22 23 26 26 28 30 14 27 21 27 29 31 12 13 15 16 18 19 15 16 17 21 22 23 24 25 25 28 29 30 31 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BA1000400000000000000000000000000000000003C788100000000000001F400001F02100000000C0EE19A2E3DF696C81400A002366764008288293127E009D8203E6F988C2EE3C5FBDB863C28ECD013C8E827B0C0200E00400000020008000080000004001000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(3-pyridyl)vinyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(3-pyridinyl)ethenyl]-4-pyrimidinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethenyl)pyrimidin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethenyl)pyrimidin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethenyl)pyrimidin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-chloro-4-(3-fluorobenzyl)oxy-phenyl]-[5-[2-(3-pyridyl)vinyl]pyrimidin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H18ClFN4O/c25-22-12-21(8-9-23(22)31-15-18-3-1-5-20(26)11-18)30-24-19(14-28-16-29-24)7-6-17-4-2-10-27-13-17/h1-14,16H,15H2,(H,28,29,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GLBVJFXSUVKUPK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.1153171 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H18ClFN4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC=C3C=CC4=CN=CC=C4)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC=C3C=CC4=CN=CC=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 59.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.1153171 31 0 0 0 1 0 1 0 1 -1