1TT
Summary
| Name: | (8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one |
| Formula: | C19 H23 Cl F3 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 445.866 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8S,9aS)-9-[(5-chloropyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-3,6,7,8,9,9a-hexahydro-4H-pyrimido[1,2-a]pyrimidin-4-one |
| OpenEye OEToolkits | 1.9.2 | (8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C3N(C2N=C(N1C(COCC1)C)CC(=O)N2CC3)Cc4cc(Cl)cnc4 |
| InChI | InChI | 1.03 | InChI=1S/C19H23ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6,8-9,12,15,18H,2-5,7,10-11H2,1H3/t12-,15+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | HTJGYDUKBSAZGM-MRAWALMUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1COCCN1C2=N[C@@H]3N(Cc4cncc(Cl)c4)[C@@H](CCN3C(=O)C2)C(F)(F)F |
| SMILES | CACTVS | 3.385 | C[CH]1COCCN1C2=N[CH]3N(Cc4cncc(Cl)c4)[CH](CCN3C(=O)C2)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]1COCCN1C2=NC3N(CC[C@H](N3Cc4cc(cnc4)Cl)C(F)(F)F)C(=O)C2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1COCCN1C2=NC3N(CCC(N3Cc4cc(cnc4)Cl)C(F)(F)F)C(=O)C2 |
