C94H91ClF3N43O13 — CID 160565221
tert-butyl N-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(2-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyaniline;3-[6-(2-methyltetrazol-5-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 160565221) has the molecular formula C94H91ClF3N43O13 and a molecular weight of 2123.50 g/mol. Its IUPAC name is tert-butyl N-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(2-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyaniline;3-[6-(2-methyltetrazol-5-yl)pyrimidin-4-yl]oxyaniline.
| Compound Name | tert-butyl N-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(2-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyaniline;3-[6-(2-methyltetrazol-5-yl)pyrimidin-4-yl]oxyaniline |
|---|---|
| PubChem CID | 160565221 |
| Molecular Formula | C94H91ClF3N43O13 |
| Molecular Weight | 2123.50 g/mol |
| Exact Mass | 2121.74 |
| IUPAC Name | tert-butyl N-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(2-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyaniline;3-[6-(2-methyltetrazol-5-yl)pyrimidin-4-yl]oxyaniline |
| SMILES | CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3nn[nH]n3)ncn2)c1.Cn1nnc(-c2cc(Oc3cccc(N)c3)ncn2)n1.Cn1nnc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1.Cn1nnc(-c2cc(Oc3cccc(NC(=O)OC(C)(C)C)c3)ncn2)n1.Cn1nnnc1-c1cc(Oc2cccc(N)c2)ncn1.Cn1nnnc1-c1cc(Oc2cccc(NC(=O)OC(C)(C)C)c2)ncn1 |
| InChI | InChI=1S/C20H14ClF3N8O2.2C17H19N7O3.C16H17N7O3.2C12H11N7O/c1-32-30-18(29-31-32)16-9-17(26-10-25-16)34-13-4-2-3-11(7-13)27-19(33)28-12-5-6-15(21)14(8-12)20(22,23)24;1-17(2,3)27-16(25)20-11-6-5-7-12(8-11)26-14-9-13(18-10-19-14)15-21-22-23-24(15)4;1-17(2,3)27-16(25)20-11-6-5-7-12(8-11)26-14-9-13(18-10-19-14)15-21-23-24(4)22-15;1-16(2,3)26-15(24)19-10-5-4-6-11(7-10)25-13-8-12(17-9-18-13)14-20-22-23-21-14;1-19-12(16-17-18-19)10-6-11(15-7-14-10)20-9-4-2-3-8(13)5-9;1-19-17-12(16-18-19)10-6-11(15-7-14-10)20-9-4-2-3-8(13)5-9/h2-10H,1H3,(H2,27,28,33);2*5-10H,1-4H3,(H,20,25);4-9H,1-3H3,(H,19,24)(H,20,21,22,23);2*2-7H,13H2,1H3 |
| InChIKey | QZVHRWXZNJUCMY-UHFFFAOYSA-N |
| XLogP | 15.27 |
| TPSA | 690.68 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 154 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2123.50 |
| LogP ≤ 5 | 15.27 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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