69608244 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 17 9 8 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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 15 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 25 26 26 27 27 28 29 29 30 30 31 14 23 8 9 7 11 34 11 28 22 28 12 13 14 15 10 32 33 17 18 16 14 35 15 36 37 19 22 23 38 24 39 21 40 21 26 27 41 42 25 25 43 44 29 45 30 46 47 31 48 31 49 50 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 19 16 40 21 20 41 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 50 2.866 3.732 4.5981 4.5981 6.3301 7.1962 4.5981 4.5981 5.4641 5.4641 5.4641 3.732 5.4641 3.732 5.4641 5.4641 4.5981 6.3301 4.5981 3.732 4.5981 6.3301 4.5981 6.3301 5.4641 3.732 2.866 7.1962 2.866 2 2 6.0747 5.6762 4.0611 3.1951 6.001 6.001 4.0611 6.8671 4.0611 5.135 6.3301 6.8671 5.4641 4.269 2.866 7.7331 2.866 1.4631 1.4631 -1.75 -6.25 -2.75 1.25 1.25 2.75 0.25 -1.75 -3.25 -4.25 1.75 -0.25 -0.25 -1.25 -1.25 2.75 -4.75 -4.75 3.25 4.75 4.25 3.25 -5.75 -5.75 -6.25 5.75 4.25 1.75 6.25 4.75 5.75 -3.3577 -2.6674 1.56 0.06 0.06 -1.56 -4.44 -4.44 2.94 4.56 3.87 -6.06 -6.87 6.06 3.63 1.44 6.87 4.44 6.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 10 10 11 12 13 16 17 18 19 20 20 23 24 26 27 29 30 11 28 22 28 12 13 14 15 17 18 16 14 15 22 23 24 21 26 27 25 25 29 30 31 31 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 559 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371E07B21000400000000000000000000000000000000003C60C100000000000001D400001F02100000000C0EE19A2E3DF696C81400A002366764008288293127E009D8202E6F988C2EE3C5FBDB863C28ECD013C8E827B0C0200E00400000020008000080000004001000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-styryl-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-phenylethenyl)-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-phenylethenyl)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-phenylethenyl)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-phenylethenyl)pyrimidin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-chloro-4-(3-fluorobenzyl)oxy-phenyl]-(5-styrylpyrimidin-4-yl)amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H19ClFN3O/c26-23-14-22(11-12-24(23)31-16-19-7-4-8-21(27)13-19)30-25-20(15-28-17-29-25)10-9-18-5-2-1-3-6-18/h1-15,17H,16H2,(H,28,29,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KJXVOAFRPZLBBN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.1200681 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H19ClFN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C=CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C=CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 47 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.1200681 31 0 0 0 1 0 1 0 1 -1