4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one

C22H19F3N6O2 — CID 129287846

About 4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one

4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one (PubChem CID 129287846) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one.

Molecular Properties

• Compound Name: 4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one
• PubChem CID: 129287846
• Molecular Formula: C22H19F3N6O2
• Molecular Weight: 456.43 g/mol
• Exact Mass: 456.15
• IUPAC Name: 4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one
• SMILES: Cc1cc(-c2cnc([C@H](C)Nc3ncc(F)c(-n4c([C@H](C)F)coc4=O)n3)nc2)ccc1F
• InChI: InChI=1S/C22H19F3N6O2/c1-11-6-14(4-5-16(11)24)15-7-26-19(27-8-15)13(3)29-21-28-9-17(25)20(30-21)31-18(12(2)23)10-33-22(31)32/h4-10,12-13H,1-3H3,(H,28,29,30)/t12-,13-/m0/s1
• InChIKey: VFIYWPCNECCHMU-STQMWFEESA-N
• XLogP: 4.47
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.43
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one?

The IUPAC name of 4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one (CID 129287846) is 4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one.

What is the SMILES notation for 4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one?

The canonical SMILES for 4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one is Cc1cc(-c2cnc([C@H](C)Nc3ncc(F)c(-n4c([C@H](C)F)coc4=O)n3)nc2)ccc1F.

What is the InChIKey of 4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one?

The InChIKey is VFIYWPCNECCHMU-STQMWFEESA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-11-6-14(4-5-16(11)24)15-7-26-19(27-8-15)13(3)29-21-28-9-17(25)20(30-21)31-18(12(2)23)10-33-22(31)32/h4-10,12-13H,1-3H3,(H,28,29,30)/t12-,13-/m0/s1.

What are the key properties of 4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one?

4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one has a molecular weight of 456.43 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one is sourced from PubChem (CID 129287846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).