6-ethyl-2,3-dimethyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]-3,6-dihydro-2H-1,4-oxazin-5-amine

C22H33F3N6O3S — CID 169183675

About 6-ethyl-2,3-dimethyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]-3,6-dihydro-2H-1,4-oxazin-5-amine

6-ethyl-2,3-dimethyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]-3,6-dihydro-2H-1,4-oxazin-5-amine (PubChem CID 169183675) has the molecular formula C22H33F3N6O3S and a molecular weight of 518.61 g/mol. Its IUPAC name is 6-ethyl-2,3-dimethyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]-3,6-dihydro-2H-1,4-oxazin-5-amine.

Molecular Properties

• Compound Name: 6-ethyl-2,3-dimethyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]-3,6-dihydro-2H-1,4-oxazin-5-amine
• PubChem CID: 169183675
• Molecular Formula: C22H33F3N6O3S
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.23
• IUPAC Name: 6-ethyl-2,3-dimethyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]-3,6-dihydro-2H-1,4-oxazin-5-amine
• SMILES: CCC1OC(C)C(C)N=C1N/C=C(\C)c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1C(F)(F)F
• InChI: InChI=1S/C22H33F3N6O3S/c1-6-18-20(28-14(3)15(4)34-18)26-11-13(2)19-17(22(23,24)25)12-27-21(30-19)29-16-7-9-31(10-8-16)35(5,32)33/h11-12,14-16,18H,6-10H2,1-5H3,(H,26,28)(H,27,29,30)/b13-11+
• InChIKey: ZVRLXADWISDNFX-ACCUITESSA-N
• XLogP: 3.27
• TPSA: 108.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,3-dimethyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]-3,6-dihydro-2H-1,4-oxazin-5-amine?

The IUPAC name of 6-ethyl-2,3-dimethyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]-3,6-dihydro-2H-1,4-oxazin-5-amine (CID 169183675) is 6-ethyl-2,3-dimethyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]-3,6-dihydro-2H-1,4-oxazin-5-amine.

What is the SMILES notation for 6-ethyl-2,3-dimethyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]-3,6-dihydro-2H-1,4-oxazin-5-amine?

The canonical SMILES for 6-ethyl-2,3-dimethyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]-3,6-dihydro-2H-1,4-oxazin-5-amine is CCC1OC(C)C(C)N=C1N/C=C(\C)c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1C(F)(F)F.

What is the InChIKey of 6-ethyl-2,3-dimethyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]-3,6-dihydro-2H-1,4-oxazin-5-amine?

The InChIKey is ZVRLXADWISDNFX-ACCUITESSA-N. The full InChI is InChI=1S/C22H33F3N6O3S/c1-6-18-20(28-14(3)15(4)34-18)26-11-13(2)19-17(22(23,24)25)12-27-21(30-19)29-16-7-9-31(10-8-16)35(5,32)33/h11-12,14-16,18H,6-10H2,1-5H3,(H,26,28)(H,27,29,30)/b13-11+.

What are the key properties of 6-ethyl-2,3-dimethyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]-3,6-dihydro-2H-1,4-oxazin-5-amine?

6-ethyl-2,3-dimethyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]-3,6-dihydro-2H-1,4-oxazin-5-amine has a molecular weight of 518.61 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-2,3-dimethyl-N-[(E)-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]-3,6-dihydro-2H-1,4-oxazin-5-amine is sourced from PubChem (CID 169183675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).