C106H129F3N32S5 — CID 167701299
5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine;2-methyl-5-[(2-methyl-5-propan-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine;2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine (PubChem CID 167701299) has the molecular formula C106H129F3N32S5 and a molecular weight of 2068.75 g/mol. Its IUPAC name is 5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine;2-methyl-5-[(2-methyl-5-propan-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine;2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine.
| Compound Name | 5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine;2-methyl-5-[(2-methyl-5-propan-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine;2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine |
|---|---|
| PubChem CID | 167701299 |
| Molecular Formula | C106H129F3N32S5 |
| Molecular Weight | 2068.75 g/mol |
| Exact Mass | 2066.96 |
| IUPAC Name | 5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine;2-methyl-5-[(2-methyl-5-propan-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine;2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine |
| SMILES | C=C(C)c1cc(Cc2cnc(C)nc2N)c(C(C)C)cn1.C=C(C)c1cc(Sc2cnc(C)nc2N)c(C(C)C)cn1.C=Cc1cc(Cc2cnc(C)nc2N)c(C(C)C)cn1.C=Cc1cc(Sc2cnc(C)nc2N)c(C(C)C)cn1.Cc1cc(Sc2cnc(C)nc2N)c(C(C)C)cn1.Cc1ncc(Sc2cc(C(F)(F)F)ncc2C(C)C)c(N)n1.Cc1ncc(Sc2cc(C3N=NN=N3)ncc2C(C)C)c(N)n1 |
| InChI | InChI=1S/C17H22N4.C16H20N4S.C16H20N4.C15H18N4S.C14H15F3N4S.C14H16N8S.C14H18N4S/c1-10(2)15-9-20-16(11(3)4)7-13(15)6-14-8-19-12(5)21-17(14)18;1-9(2)12-7-19-13(10(3)4)6-14(12)21-15-8-18-11(5)20-16(15)17;1-5-14-7-12(15(9-19-14)10(2)3)6-13-8-18-11(4)20-16(13)17;1-5-11-6-13(12(7-18-11)9(2)3)20-14-8-17-10(4)19-15(14)16;1-7(2)9-5-20-12(14(15,16)17)4-10(9)22-11-6-19-8(3)21-13(11)18;1-7(2)9-5-17-10(14-19-21-22-20-14)4-11(9)23-12-6-16-8(3)18-13(12)15;1-8(2)11-6-16-9(3)5-12(11)19-13-7-17-10(4)18-14(13)15/h7-10H,3,6H2,1-2,4-5H3,(H2,18,19,21);6-9H,3H2,1-2,4-5H3,(H2,17,18,20);5,7-10H,1,6H2,2-4H3,(H2,17,18,20);5-9H,1H2,2-4H3,(H2,16,17,19);4-7H,1-3H3,(H2,18,19,21);4-7,14H,1-3H3,(H2,15,16,18);5-8H,1-4H3,(H2,15,17,18) |
| InChIKey | YKUBNWRASDCEBR-UHFFFAOYSA-N |
| XLogP | 25.65 |
| TPSA | 502.27 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2068.75 |
| LogP ≤ 5 | 25.65 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 37 |