22288422 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 9 9 7 7 7 7 7 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 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 17 17 18 18 19 19 20 21 22 22 23 23 24 25 26 24 25 8 10 11 8 12 10 16 16 17 32 16 20 9 13 14 15 12 27 28 18 30 19 31 20 29 22 23 21 33 21 34 35 36 25 37 24 38 26 26 39 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 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 11.2086 9.4766 4.2804 2.6978 6.0125 7.7445 6.8785 3.3669 3.159 5.1464 4.1759 3.1978 3.9021 2.2079 5.1464 6.8785 8.6106 3.6942 2 6.0125 2.7431 8.6106 9.4766 10.3426 9.4766 10.3426 4.6367 2.9456 4.6095 4.4918 1.7472 7.7445 4.155 1.4103 6.0125 2.6142 8.0736 9.4766 10.8795 -1.0694 1.9306 -1.0694 -1.4058 -1.0694 -1.0694 0.4306 -0.6626 0.3155 -0.5694 -2.0639 -2.2718 0.9846 0.6245 0.4306 -0.5694 -0.5694 1.9628 1.6027 0.9306 2.2718 0.4306 -1.0694 -0.5694 0.9306 0.4306 -2.4788 -2.8382 0.7406 0.7931 0.2097 -1.6894 2.3776 1.7943 1.5506 2.8783 0.7406 -1.6894 0.7406 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 7 7 9 9 10 11 13 14 15 17 17 18 19 22 23 24 25 8 11 8 12 10 16 16 20 13 14 15 12 18 19 20 22 23 21 21 25 24 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 438 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B81800000000000000000000000000001600000003C608000000000000001F400001D00100000000C08C11B0C3DF097CC1000A0023667640082802D3112A009D8203874988868E2C0D9D1942408689002C8C8271080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,5-difluorophenyl)-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,5-difluorophenyl)-4-(2-phenyl-1-imidazolyl)-2-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3,5-difluorophenyl)-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,5-difluorophenyl)-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3,5-bis(fluoranyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-difluorophenyl)-[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H13F2N5/c20-14-10-15(21)12-16(11-14)24-19-23-7-6-17(25-19)26-9-8-22-18(26)13-4-2-1-3-5-13/h1-12H,(H,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HMTILXUALIYSDB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 349.11390176 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H13F2N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 349.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NC=CN2C3=NC(=NC=C3)NC4=CC(=CC(=C4)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NC=CN2C3=NC(=NC=C3)NC4=CC(=CC(=C4)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 349.11390176 26 0 0 0 0 0 0 0 1 -1