C146H140Cl5F12N35O22S3 — CID 158602167
4-(2-chloro-4-isocyanophenoxy)-5-fluoro-6-propan-2-yloxypyrimidine;4-(2-chloro-4-isocyanophenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-chloro-4-isocyanophenyl)-5-fluoro-6-propan-2-yloxypyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine;N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-isocyanophenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-propan-2-yloxypyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-methylsulfonylphenyl)-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine;5-fluoro-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine (PubChem CID 158602167) has the molecular formula C146H140Cl5F12N35O22S3 and a molecular weight of 3238.39 g/mol. Its IUPAC name is 4-(2-chloro-4-isocyanophenoxy)-5-fluoro-6-propan-2-yloxypyrimidine;4-(2-chloro-4-isocyanophenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-chloro-4-isocyanophenyl)-5-fluoro-6-propan-2-yloxypyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine;N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-isocyanophenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-propan-2-yloxypyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-methylsulfonylphenyl)-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine;5-fluoro-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine.
| Compound Name | 4-(2-chloro-4-isocyanophenoxy)-5-fluoro-6-propan-2-yloxypyrimidine;4-(2-chloro-4-isocyanophenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-chloro-4-isocyanophenyl)-5-fluoro-6-propan-2-yloxypyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine;N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-isocyanophenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-propan-2-yloxypyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-methylsulfonylphenyl)-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine;5-fluoro-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine |
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| PubChem CID | 158602167 |
| Molecular Formula | C146H140Cl5F12N35O22S3 |
| Molecular Weight | 3238.39 g/mol |
| Exact Mass | 3233.83 |
| IUPAC Name | 4-(2-chloro-4-isocyanophenoxy)-5-fluoro-6-propan-2-yloxypyrimidine;4-(2-chloro-4-isocyanophenoxy)-5-methoxy-6-propan-2-yloxypyrimidine;N-(2-chloro-4-isocyanophenyl)-5-fluoro-6-propan-2-yloxypyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine;N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-isocyanophenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-propan-2-yloxypyrimidin-4-amine;5-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-propan-2-yloxypyrimidine;5-fluoro-N-(2-fluoro-4-methylsulfonylphenyl)-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine;5-fluoro-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine |
| SMILES | CC(C)(C)Oc1ncnc(Nc2ccc(S(C)(=O)=O)cc2F)c1F.CC(C)Oc1ncnc(Nc2ccc(S(C)(=O)=O)cc2F)c1F.CC(C)Oc1ncnc(Oc2ccc(S(C)(=O)=O)cc2F)c1F.Cc1c(Nc2ccc(-n3cncn3)cc2Cl)ncnc1OC(C)(C)C.[C-]#[N+]c1ccc(Nc2ncnc(OC(C)C)c2F)c(Cl)c1.[C-]#[N+]c1ccc(Nc2ncnc(OC(C)C)c2F)c(F)c1.[C-]#[N+]c1ccc(Nc2ncnc(OC(C)C)c2OC)c(Cl)c1.[C-]#[N+]c1ccc(Oc2ncnc(OC(C)C)c2F)c(Cl)c1.[C-]#[N+]c1ccc(Oc2ncnc(OC(C)C)c2F)c(F)c1.[C-]#[N+]c1ccc(Oc2ncnc(OC(C)C)c2OC)c(Cl)c1 |
| InChI | InChI=1S/C17H19ClN6O.C15H15ClN4O2.C15H14ClN3O3.C15H17F2N3O3S.C14H12ClFN4O.C14H11ClFN3O2.C14H12F2N4O.C14H15F2N3O3S.C14H11F2N3O2.C14H14F2N2O4S/c1-11-15(20-9-21-16(11)25-17(2,3)4)23-14-6-5-12(7-13(14)18)24-10-19-8-22-24;1-9(2)22-15-13(21-4)14(18-8-19-15)20-12-6-5-10(17-3)7-11(12)16;1-9(2)21-14-13(20-4)15(19-8-18-14)22-12-6-5-10(17-3)7-11(12)16;1-15(2,3)23-14-12(17)13(18-8-19-14)20-11-6-5-9(7-10(11)16)24(4,21)22;1-8(2)21-14-12(16)13(18-7-19-14)20-11-5-4-9(17-3)6-10(11)15;1-8(2)20-13-12(16)14(19-7-18-13)21-11-5-4-9(17-3)6-10(11)15;1-8(2)21-14-12(16)13(18-7-19-14)20-11-5-4-9(17-3)6-10(11)15;1-8(2)22-14-12(16)13(17-7-18-14)19-11-5-4-9(6-10(11)15)23(3,20)21;1-8(2)20-13-12(16)14(19-7-18-13)21-11-5-4-9(17-3)6-10(11)15;1-8(2)21-13-12(16)14(18-7-17-13)22-11-5-4-9(6-10(11)15)23(3,19)20/h5-10H,1-4H3,(H,20,21,23);5-9H,1-2,4H3,(H,18,19,20);5-9H,1-2,4H3;5-8H,1-4H3,(H,18,19,20);4-8H,1-2H3,(H,18,19,20);4-8H,1-2H3;4-8H,1-2H3,(H,18,19,20);4-8H,1-3H3,(H,17,18,19);4-8H,1-2H3;4-8H,1-3H3 |
| InChIKey | HVTRLKQXWNXYKG-UHFFFAOYSA-N |
| XLogP | 37.41 |
| TPSA | 636.95 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 223 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3238.39 |
| LogP ≤ 5 | 37.41 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 51 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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