JE1
Summary
| Name: | 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one |
| Formula: | C17 H20 F3 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 399.434 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one |
| OpenEye OEToolkits | 2.0.6 | 2-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-1~{H}-pyrimidin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(C(Sc1c(C(F)(F)F)nccc1)=CN=C(N2)N3CCC(CN)(C)CC3)=O |
| InChI | InChI | 1.03 | InChI=1S/C17H20F3N5OS/c1-16(10-21)4-7-25(8-5-16)15-23-9-12(14(26)24-15)27-11-3-2-6-22-13(11)17(18,19)20/h2-3,6,9H,4-5,7-8,10,21H2,1H3,(H,23,24,26) |
| InChIKey | InChI | 1.03 | OWJVXNYVTUXGIY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(CN)CCN(CC1)C2=NC=C(Sc3cccnc3C(F)(F)F)C(=O)N2 |
| SMILES | CACTVS | 3.385 | CC1(CN)CCN(CC1)C2=NC=C(Sc3cccnc3C(F)(F)F)C(=O)N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1(CCN(CC1)C2=NC=C(C(=O)N2)Sc3cccnc3C(F)(F)F)CN |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(CCN(CC1)C2=NC=C(C(=O)N2)Sc3cccnc3C(F)(F)F)CN |
