18G
5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
| Created: | 2012-11-01 |
| Last modified: | 2021-03-13 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 53 |
| Chiral Atom Count | 1 |
| Bond Count | 55 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine |
| Synonyms | 5-[(3S)-3-(2,5-dimethoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine |
| Systematic Name (OpenEye OEToolkits) | 5-[(3S)-3-(2,5-dimethoxy-4-phenyl-phenyl)but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine |
| Formula | C23 H24 N4 O2 |
| Molecular Weight | 388.462 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(#CC(c2cc(OC)c(c1ccccc1)cc2OC)C)c3c(nc(nc3C)N)N |
| SMILES | CACTVS | 3.370 | COc1cc(c(OC)cc1[CH](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(nc(n1)N)N)C#CC(C)c2cc(c(cc2OC)c3ccccc3)OC |
| Canonical SMILES | CACTVS | 3.370 | COc1cc(c(OC)cc1[C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(c(cc2OC)c3ccccc3)OC |
| InChI | InChI | 1.03 | InChI=1S/C23H24N4O2/c1-14(10-11-17-15(2)26-23(25)27-22(17)24)18-12-21(29-4)19(13-20(18)28-3)16-8-6-5-7-9-16/h5-9,12-14H,1-4H3,(H4,24,25,26,27)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | TWSMBNBBXDQFQK-AWEZNQCLSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 73254835 |
