55V
Summary
| Name: | 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine |
| Synonyms: | 2,4-Diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-methylpyrimidine |
| Formula: | C19 H24 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 356.419 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine |
| OpenEye OEToolkits | 1.5.0 | 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | C(#CC(c1cc(OC)c(OC)c(OC)c1)(C)C)c2c(nc(nc2C)N)N |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)nc2N |
| SMILES | CACTVS | 3.341 | COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)nc2N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(nc(n1)N)N)C#CC(C)(C)c2cc(c(c(c2)OC)OC)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(nc(n1)N)N)C#CC(C)(C)c2cc(c(c(c2)OC)OC)OC |
| InChI | InChI | 1.03 | InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23) |
| InChIKey | InChI | 1.03 | FJNFXXGWYVMQNA-UHFFFAOYSA-N |
