5WB
Summary
| Name: | 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine |
| Synonyms: | (S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine |
| Formula: | C18 H22 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 358.392 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine |
| OpenEye OEToolkits | 1.6.1 | 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]-6-methyl-pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | C(#CC(OC)c1cc(OC)c(OC)c(OC)c1)c2c(nc(nc2C)N)N |
| SMILES_CANONICAL | CACTVS | 3.352 | CO[C@H](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2 |
| SMILES | CACTVS | 3.352 | CO[CH](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c(c(nc(n1)N)N)C#C[C@H](c2cc(c(c(c2)OC)OC)OC)OC |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c(c(nc(n1)N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)OC |
| InChI | InChI | 1.03 | InChI=1S/C18H22N4O4/c1-10-12(17(19)22-18(20)21-10)6-7-13(23-2)11-8-14(24-3)16(26-5)15(9-11)25-4/h8-9,13H,1-5H3,(H4,19,20,21,22)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | WGUCJULKGMTPOP-CYBMUJFWSA-N |
