C81H73BClF5N16O18 — CID 163835339
2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate (PubChem CID 163835339) has the molecular formula C81H73BClF5N16O18 and a molecular weight of 1699.82 g/mol. Its IUPAC name is 2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate.
| Compound Name | 2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate |
|---|---|
| PubChem CID | 163835339 |
| Molecular Formula | C81H73BClF5N16O18 |
| Molecular Weight | 1699.82 g/mol |
| Exact Mass | 1698.50 |
| IUPAC Name | 2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate |
| SMILES | COC(=O)c1cc(-c2ccc(F)c(CO)c2)ncn1.COC(=O)c1cc(Cl)ncn1.Cn1c(CCC(=O)c2cc(-c3ccc(F)c(CO)c3)ncn2)nccc1=O.NCC1=NC=CC(=O)C1.O=C(CCc1nccc(=O)[nH]1)c1cc(-c2ccc(F)c(CO)c2)ncn1.O=C(O)c1cc(-c2ccc(F)c(CO)c2)ncn1.OCc1cc(B(O)O)ccc1F |
| InChI | InChI=1S/C19H17FN4O3.C18H15FN4O3.C13H11FN2O3.C12H9FN2O3.C7H8BFO3.C6H5ClN2O2.C6H8N2O/c1-24-18(21-7-6-19(24)27)5-4-17(26)16-9-15(22-11-23-16)12-2-3-14(20)13(8-12)10-25;19-13-2-1-11(7-12(13)9-24)14-8-15(22-10-21-14)16(25)3-4-17-20-6-5-18(26)23-17;1-19-13(18)12-5-11(15-7-16-12)8-2-3-10(14)9(4-8)6-17;13-9-2-1-7(3-8(9)5-16)10-4-11(12(17)18)15-6-14-10;9-7-2-1-6(8(11)12)3-5(7)4-10;1-11-6(10)4-2-5(7)9-3-8-4;7-4-5-3-6(9)1-2-8-5/h2-3,6-9,11,25H,4-5,10H2,1H3;1-2,5-8,10,24H,3-4,9H2,(H,20,23,26);2-5,7,17H,6H2,1H3;1-4,6,16H,5H2,(H,17,18);1-3,10-12H,4H2;2-3H,1H3;1-2H,3-4,7H2 |
| InChIKey | OHGHOLFAXTUPBT-UHFFFAOYSA-N |
| XLogP | 6.18 |
| TPSA | 530.64 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 122 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1699.82 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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