3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C21H27FN4O2 — CID 89479054

About 3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89479054) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 89479054
• Molecular Formula: C21H27FN4O2
• Molecular Weight: 386.47 g/mol
• Exact Mass: 386.21
• IUPAC Name: 3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CC(C)c1ccc([C@H](C)Nc2nccc(N3C(=O)OCC3C(C)C)n2)c(F)c1
• InChI: InChI=1S/C21H27FN4O2/c1-12(2)15-6-7-16(17(22)10-15)14(5)24-20-23-9-8-19(25-20)26-18(13(3)4)11-28-21(26)27/h6-10,12-14,18H,11H2,1-5H3,(H,23,24,25)/t14-,18?/m0/s1
• InChIKey: NXLIAJSDZZVZGW-PIVQAISJSA-N
• XLogP: 4.89
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.47
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89479054) is 3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)c1ccc([C@H](C)Nc2nccc(N3C(=O)OCC3C(C)C)n2)c(F)c1.

What is the InChIKey of 3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is NXLIAJSDZZVZGW-PIVQAISJSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-12(2)15-6-7-16(17(22)10-15)14(5)24-20-23-9-8-19(25-20)26-18(13(3)4)11-28-21(26)27/h6-10,12-14,18H,11H2,1-5H3,(H,23,24,25)/t14-,18?/m0/s1.

What are the key properties of 3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 386.47 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89479054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).