7A5
Summary
| Name: | (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one |
| Formula: | C18 H25 F3 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 402.411 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one |
| OpenEye OEToolkits | 1.7.6 | (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxidanylidene-butyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C3N(C2=NC(N1C(COCC1)C)=CC(=O)N2CC3)CC(=O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C18H25F3N4O3/c1-11(2)13(26)9-25-14(18(19,20)21)4-5-24-16(27)8-15(22-17(24)25)23-6-7-28-10-12(23)3/h8,11-12,14H,4-7,9-10H2,1-3H3/t12-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | ITCIAOUZMPREOO-OCCSQVGLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C(=O)CN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOC[C@H]3C)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(C)C(=O)CN1[CH](CCN2C(=O)C=C(N=C12)N3CCOC[CH]3C)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1COCCN1C2=CC(=O)N3CC[C@H](N(C3=N2)CC(=O)C(C)C)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1COCCN1C2=CC(=O)N3CCC(N(C3=N2)CC(=O)C(C)C)C(F)(F)F |
