68453102 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 9 9 8 8 8 7 7 7 7 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 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 16 17 17 17 18 20 20 21 21 21 22 23 23 24 24 24 25 25 26 26 22 27 11 36 15 20 14 10 12 14 12 19 18 19 19 21 37 11 28 29 17 30 13 16 18 15 16 31 32 33 34 35 22 23 24 38 39 25 26 40 41 42 43 27 44 27 45 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 11 3 10 17 30 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 4.5981 2.866 3.732 2.866 2.866 4.5981 6.358 7.2641 8.1282 4.5981 3.732 5.4641 5.4641 3.732 3.732 4.5981 2.866 6.358 7.2641 2.866 8.9962 3.732 2 9.8602 3.732 2 2.866 4.8101 5.2087 4.269 4.5981 3.176 2.3291 2.556 6.3509 3.1951 8.1258 9.3965 8.5994 1.4631 9.5482 10.396 10.1723 4.269 1.4631 1.405 4.405 -4.095 0.405 -1.595 -1.595 -1.6297 -0.0742 -1.6192 -2.595 -3.095 -1.095 -0.095 -1.095 -0.095 0.405 -2.595 0.4397 -1.1158 1.405 -1.1225 1.905 1.905 -1.6258 2.905 2.905 3.405 -3.1776 -2.4873 -3.405 1.025 -2.0581 -2.285 -3.1319 1.0596 -4.405 -2.2392 -0.6491 -0.646 1.595 -2.1616 -1.9379 -1.0901 3.215 3.215 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 11 12 13 13 14 15 20 20 22 23 25 26 12 14 12 19 18 19 3 13 16 18 15 16 22 23 25 26 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 565 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371E07BB1800000000000000000000000000000000000003C408000000000000081C000001F00100800000C14E19A0E3FB697C81600A802337774028288293120A009D8A06E4CD88E3EA2C4795E873C28ACD713D8A9A78040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-(ethylamino)-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-(ethylamino)-8-(2-hydroxypropyl)-7-pyrido[2,3-d]pyrimidinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-(ethylamino)-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-(ethylamino)-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2,4-bis(fluoranyl)phenoxy]-2-(ethylamino)-8-(2-oxidanylpropyl)pyrido[2,3-d]pyrimidin-7-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-(ethylamino)-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H18F2N4O3/c1-3-21-18-22-8-11-6-15(27-14-5-4-12(19)7-13(14)20)17(26)24(9-10(2)25)16(11)23-18/h4-8,10,25H,3,9H2,1-2H3,(H,21,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PHBLYWJUTRMVQT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.13469677 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H18F2N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1=NC=C2C=C(C(=O)N(C2=N1)CC(C)O)OC3=C(C=C(C=C3)F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1=NC=C2C=C(C(=O)N(C2=N1)CC(C)O)OC3=C(C=C(C=C3)F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.13469677 27 1 0 1 0 0 0 0 1 -1