67417419 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 51 52 53 8 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 19 19 20 20 21 22 22 23 23 24 26 27 27 27 28 29 29 30 18 26 52 31 53 31 14 18 37 11 21 38 15 25 42 21 25 17 31 50 25 30 13 20 16 18 19 23 27 17 32 33 16 22 34 35 36 24 39 26 40 29 24 41 28 43 44 28 45 46 47 48 30 49 51 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 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 51 52 53 8.9282 5.4641 14.1244 13.2583 9.7942 3.732 5.4641 4.5981 12.3923 6.3301 3.732 8.0622 2.866 10.6603 6.3301 7.1962 11.5263 8.9282 8.0622 4.5981 4.5981 6.3301 2.866 7.1962 5.4641 4.5981 2 3.732 5.4641 6.3301 13.2583 10.2617 11.0588 7.1962 11.9248 11.1278 9.7942 3.1951 8.5991 5.135 5.7932 4.9272 2.3291 7.1962 2.31 1.4631 1.69 3.732 5.4641 12.3923 6.8671 5.4641 14.6613 1.31 -3.69 2.31 3.81 2.81 -0.69 2.31 0.81 2.31 0.81 -1.69 2.81 -2.19 2.31 2.81 2.31 2.81 2.31 3.81 -2.19 -0.19 3.81 -3.19 4.31 1.31 -3.19 -1.69 -3.69 -0.69 -0.19 2.81 1.835 1.835 1.69 3.285 3.285 3.43 -0.38 4.12 -1.88 4.12 2.62 -3.5 4.93 -1.1531 -1.38 -2.2269 -4.31 -1.31 1.69 -0.5 -4.31 2.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 12 13 15 15 19 20 21 22 23 26 29 21 25 25 30 13 20 16 19 23 16 22 24 26 29 24 28 28 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 594 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 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8000000000000000000000000000000000000003C608000000000000001D000001E00100800000C0CC19A043FFE96C81200A80237777C008280293522A009D8A13E6CD9886EF2C2DDD39475086ED61BC8D9A79CD8038E20000042000200004000008400040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[3-[[4-(5-hydroxy-2-methyl-anilino)pyrimidin-2-yl]amino]benzoyl]amino]ethylcarbamic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[[3-[[4-(5-hydroxy-2-methylanilino)-2-pyrimidinyl]amino]phenyl]-oxomethyl]amino]ethylcarbamic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[3-[[4-(5-hydroxy-2-methylanilino)pyrimidin-2-yl]amino]benzoyl]amino]ethylcarbamic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[3-[[4-(5-hydroxy-2-methylanilino)pyrimidin-2-yl]amino]benzoyl]amino]ethylcarbamic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[3-[[4-[(2-methyl-5-oxidanyl-phenyl)amino]pyrimidin-2-yl]amino]phenyl]carbonylamino]ethylcarbamic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[3-[[4-(5-hydroxy-2-methyl-anilino)pyrimidin-2-yl]amino]benzoyl]amino]ethylcarbamic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H22N6O4/c1-13-5-6-16(28)12-17(13)26-18-7-8-23-20(27-18)25-15-4-2-3-14(11-15)19(29)22-9-10-24-21(30)31/h2-8,11-12,24,28H,9-10H2,1H3,(H,22,29)(H,30,31)(H2,23,25,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IUYKLWSYDLQZQC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.17025320 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H22N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)O)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)NCCNC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)O)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)NCCNC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 149 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.17025320 31 0 0 0 0 0 0 0 1 -1