C101H125Br4ClN18O15 — CID 157080085
acetic acid;2-aminopyridine-3-carboxylic acid;3-benzyl-2-(1-bromopropyl)pyrido[2,3-d]pyrimidin-4-one;3-benzyl-2-[1-[2-(dimethylamino)ethylamino]propyl]pyrido[2,3-d]pyrimidin-4-one;3-benzyl-2-propylpyrido[2,3-d]pyrimidin-4-one;4-bromobenzoyl chloride;butanoyl butanoate;N',N'-dimethylethane-1,2-diamine;ethane-1,2-diol;molecular bromine;phenylmethanamine;2-propylpyrido[2,3-d][1,3]oxazin-4-one (PubChem CID 157080085) has the molecular formula C101H125Br4ClN18O15 and a molecular weight of 2186.29 g/mol. Its IUPAC name is acetic acid;2-aminopyridine-3-carboxylic acid;3-benzyl-2-(1-bromopropyl)pyrido[2,3-d]pyrimidin-4-one;3-benzyl-2-[1-[2-(dimethylamino)ethylamino]propyl]pyrido[2,3-d]pyrimidin-4-one;3-benzyl-2-propylpyrido[2,3-d]pyrimidin-4-one;4-bromobenzoyl chloride;butanoyl butanoate;N',N'-dimethylethane-1,2-diamine;ethane-1,2-diol;molecular bromine;phenylmethanamine;2-propylpyrido[2,3-d][1,3]oxazin-4-one.
| Compound Name | acetic acid;2-aminopyridine-3-carboxylic acid;3-benzyl-2-(1-bromopropyl)pyrido[2,3-d]pyrimidin-4-one;3-benzyl-2-[1-[2-(dimethylamino)ethylamino]propyl]pyrido[2,3-d]pyrimidin-4-one;3-benzyl-2-propylpyrido[2,3-d]pyrimidin-4-one;4-bromobenzoyl chloride;butanoyl butanoate;N',N'-dimethylethane-1,2-diamine;ethane-1,2-diol;molecular bromine;phenylmethanamine;2-propylpyrido[2,3-d][1,3]oxazin-4-one |
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| PubChem CID | 157080085 |
| Molecular Formula | C101H125Br4ClN18O15 |
| Molecular Weight | 2186.29 g/mol |
| Exact Mass | 2180.60 |
| IUPAC Name | acetic acid;2-aminopyridine-3-carboxylic acid;3-benzyl-2-(1-bromopropyl)pyrido[2,3-d]pyrimidin-4-one;3-benzyl-2-[1-[2-(dimethylamino)ethylamino]propyl]pyrido[2,3-d]pyrimidin-4-one;3-benzyl-2-propylpyrido[2,3-d]pyrimidin-4-one;4-bromobenzoyl chloride;butanoyl butanoate;N',N'-dimethylethane-1,2-diamine;ethane-1,2-diol;molecular bromine;phenylmethanamine;2-propylpyrido[2,3-d][1,3]oxazin-4-one |
| SMILES | BrBr.CC(=O)O.CCC(Br)c1nc2ncccc2c(=O)n1Cc1ccccc1.CCC(NCCN(C)C)c1nc2ncccc2c(=O)n1Cc1ccccc1.CCCC(=O)OC(=O)CCC.CCCc1nc2ncccc2c(=O)n1Cc1ccccc1.CCCc1nc2ncccc2c(=O)o1.CN(C)CCN.NCc1ccccc1.Nc1ncccc1C(=O)O.O=C(Cl)c1ccc(Br)cc1.OCCO |
| InChI | InChI=1S/C21H27N5O.C17H16BrN3O.C17H17N3O.C10H10N2O2.C8H14O3.C7H4BrClO.C7H9N.C6H6N2O2.C4H12N2.C2H4O2.C2H6O2.Br2/c1-4-18(22-13-14-25(2)3)20-24-19-17(11-8-12-23-19)21(27)26(20)15-16-9-6-5-7-10-16;1-2-14(18)16-20-15-13(9-6-10-19-15)17(22)21(16)11-12-7-4-3-5-8-12;1-2-7-15-19-16-14(10-6-11-18-16)17(21)20(15)12-13-8-4-3-5-9-13;1-2-4-8-12-9-7(10(13)14-8)5-3-6-11-9;1-3-5-7(9)11-8(10)6-4-2;8-6-3-1-5(2-4-6)7(9)10;8-6-7-4-2-1-3-5-7;7-5-4(6(9)10)2-1-3-8-5;1-6(2)4-3-5;1-2(3)4;3-1-2-4;1-2/h5-12,18,22H,4,13-15H2,1-3H3;3-10,14H,2,11H2,1H3;3-6,8-11H,2,7,12H2,1H3;3,5-6H,2,4H2,1H3;3-6H2,1-2H3;1-4H;1-5H,6,8H2;1-3H,(H2,7,8)(H,9,10);3-5H2,1-2H3;1H3,(H,3,4);3-4H,1-2H2; |
| InChIKey | HMNQHQPSONAYMT-UHFFFAOYSA-N |
| XLogP | 16.71 |
| TPSA | 484.29 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 139 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2186.29 |
| LogP ≤ 5 | 16.71 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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