68862887 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 17 8 8 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 17 18 18 20 20 21 22 22 23 23 25 25 26 26 27 27 28 28 29 30 30 31 31 32 16 11 15 19 9 10 33 19 20 40 10 24 21 24 24 51 52 13 14 12 16 17 19 21 16 34 17 35 18 36 37 38 22 23 27 28 39 25 41 26 42 29 43 29 44 30 45 31 46 47 32 48 32 49 50 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 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 10.6603 10.6603 5.4641 7.1962 4.5981 8.0622 7.1962 8.9282 8.0622 7.1962 9.7942 6.3301 8.9282 8.0622 10.6603 9.7942 8.9282 11.5263 5.4641 3.732 6.3301 11.5263 12.3923 8.0622 12.3923 13.2583 3.732 2.866 13.2583 2.866 2 2 6.6592 8.9282 7.5252 10.4482 10.0497 8.9282 5.7932 4.5981 10.9893 12.3923 12.3923 13.7953 4.269 2.866 13.7953 2.866 1.4631 1.4631 8.9282 9.4651 -0.69 1.31 -0.69 -0.69 -2.19 -2.19 -3.69 -3.69 -0.19 -1.69 0.81 -2.19 -0.69 0.81 2.31 -0.19 1.31 2.81 -1.69 -1.69 -3.19 3.81 2.31 -3.19 4.31 2.81 -0.69 -2.19 3.81 -0.19 -1.69 -0.69 -0.38 -1.31 1.12 2.8926 2.2023 1.93 -3.5 -2.81 4.12 1.69 4.93 2.5 -0.38 -2.81 4.12 0.43 -2 -0.38 -4.31 -3.38 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 9 9 10 11 11 12 13 14 18 18 20 20 22 23 25 26 27 28 30 31 10 24 21 24 13 14 12 16 17 21 16 17 22 23 27 28 25 26 29 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 585 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000400000000000000000000000000000000003C60C100000000000001D400001E02100000000C0EE19A263DF696C81400A802377774008288293527E009D8212E6FD88C2EEBC5FBDB863CA8ECD413C8E8E7B0C0200E00400000020008000080000004001000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4-(4-benzyloxy-3-chloro-anilino)-N-phenyl-pyrimidine-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4-(3-chloro-4-phenylmethoxyanilino)-N-phenyl-5-pyrimidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4-(3-chloro-4-phenylmethoxyanilino)-<I>N</I>-phenylpyrimidine-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4-(3-chloro-4-phenylmethoxyanilino)-N-phenylpyrimidine-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-4-[(3-chloranyl-4-phenylmethoxy-phenyl)amino]-N-phenyl-pyrimidine-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4-(4-benzoxy-3-chloro-anilino)-N-phenyl-pyrimidine-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H20ClN5O2/c25-20-13-18(11-12-21(20)32-15-16-7-3-1-4-8-16)28-22-19(14-27-24(26)30-22)23(31)29-17-9-5-2-6-10-17/h1-14H,15H2,(H,29,31)(H3,26,27,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RIYQHPFEHZMUFU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.1305526 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H20ClN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)COC2=C(C=C(C=C2)NC3=NC(=NC=C3C(=O)NC4=CC=CC=C4)N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)COC2=C(C=C(C=C2)NC3=NC(=NC=C3C(=O)NC4=CC=CC=C4)N)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.1305526 32 0 0 0 0 0 0 0 1 -1