C99H112Cl9FK2N19O24P4+ — CID 157257403
dipotassium;4-(3-aminophenoxy)-5-chloro-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidin-2-amine;N-[3-[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-chloro-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-(3-nitrophenoxy)pyrimidin-2-amine;deuteriooxy formate;2,5-dichloro-4-(3-nitrophenoxy)pyrimidine;4-dimethylphosphoryl-2-methoxyaniline;fluoromethane;methane;3-nitrophenol;prop-2-enoyl chloride;2,4,5-trichloropyrimidine (PubChem CID 157257403) has the molecular formula C99H112Cl9FK2N19O24P4+ and a molecular weight of 2493.27 g/mol. Its IUPAC name is dipotassium;4-(3-aminophenoxy)-5-chloro-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidin-2-amine;N-[3-[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-chloro-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-(3-nitrophenoxy)pyrimidin-2-amine;deuteriooxy formate;2,5-dichloro-4-(3-nitrophenoxy)pyrimidine;4-dimethylphosphoryl-2-methoxyaniline;fluoromethane;methane;3-nitrophenol;prop-2-enoyl chloride;2,4,5-trichloropyrimidine.
| Compound Name | dipotassium;4-(3-aminophenoxy)-5-chloro-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidin-2-amine;N-[3-[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-chloro-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-(3-nitrophenoxy)pyrimidin-2-amine;deuteriooxy formate;2,5-dichloro-4-(3-nitrophenoxy)pyrimidine;4-dimethylphosphoryl-2-methoxyaniline;fluoromethane;methane;3-nitrophenol;prop-2-enoyl chloride;2,4,5-trichloropyrimidine |
|---|---|
| PubChem CID | 157257403 |
| Molecular Formula | C99H112Cl9FK2N19O24P4+ |
| Molecular Weight | 2493.27 g/mol |
| Exact Mass | 2487.36 |
| IUPAC Name | dipotassium;4-(3-aminophenoxy)-5-chloro-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidin-2-amine;N-[3-[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-chloro-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-(3-nitrophenoxy)pyrimidin-2-amine;deuteriooxy formate;2,5-dichloro-4-(3-nitrophenoxy)pyrimidine;4-dimethylphosphoryl-2-methoxyaniline;fluoromethane;methane;3-nitrophenol;prop-2-enoyl chloride;2,4,5-trichloropyrimidine |
| SMILES | C.C.C.C.C.C=CC(=O)Cl.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(P(C)(C)=O)cc3OC)ncc2Cl)c1.COc1cc(P(C)(C)=O)ccc1N.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Oc2cccc(N)c2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Oc2cccc([N+](=O)[O-])c2)n1.Clc1ncc(Cl)c(Cl)n1.O=[N+]([O-])c1cccc(O)c1.O=[N+]([O-])c1cccc(Oc2nc(Cl)ncc2Cl)c1.[2H]OOC=O.[CH2-]F.[K+].[K+] |
| InChI | InChI=1S/C22H22ClN4O4P.C19H18ClN4O5P.C19H20ClN4O3P.C10H5Cl2N3O3.C9H14NO2P.C6H5NO3.C4HCl3N2.C3H3ClO.CH2F.CH2O3.5CH4.2K/c1-5-20(28)25-14-7-6-8-15(11-14)31-21-17(23)13-24-22(27-21)26-18-10-9-16(32(3,4)29)12-19(18)30-2;1-28-17-10-14(30(2,3)27)7-8-16(17)22-19-21-11-15(20)18(23-19)29-13-6-4-5-12(9-13)24(25)26;1-26-17-10-14(28(2,3)25)7-8-16(17)23-19-22-11-15(20)18(24-19)27-13-6-4-5-12(21)9-13;11-8-5-13-10(12)14-9(8)18-7-3-1-2-6(4-7)15(16)17;1-12-9-6-7(13(2,3)11)4-5-8(9)10;8-6-3-1-2-5(4-6)7(9)10;5-2-1-8-4(7)9-3(2)6;1-2-3(4)5;1-2;2-1-4-3;;;;;;;/h5-13H,1H2,2-4H3,(H,25,28)(H,24,26,27);4-11H,1-3H3,(H,21,22,23);4-11H,21H2,1-3H3,(H,22,23,24);1-5H;4-6H,10H2,1-3H3;1-4,8H;1H;2H,1H2;1H2;1,3H;5*1H4;;/q;;;;;;;;-1;;;;;;;2*+1/i/hD |
| InChIKey | SDNVHHUHRGSTGI-DYCDLGHISA-N |
| XLogP | 21.64 |
| TPSA | 601.50 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 158 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2493.27 |
| LogP ≤ 5 | 21.64 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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