4B2
Summary
| Name: | (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine |
| Synonyms: | LY2811376 BACE inhibitor |
| Formula: | C15 H14 F2 N4 S |
| Formal charge: | 0 |
| Formula weight: | 320.36 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine |
| OpenEye OEToolkits | 1.9.2 | (4S)-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc2c(c1cncnc1)cc(c(F)c2)C3(N=C(SCC3)N)C |
| InChI | InChI | 1.03 | InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | MJQMRGWYPNIERM-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3 |
| SMILES | CACTVS | 3.385 | C[C]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@]1(CCSC(=N1)N)c2cc(c(cc2F)F)c3cncnc3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1(CCSC(=N1)N)c2cc(c(cc2F)F)c3cncnc3 |
