3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C21H23FN6O4 — CID 90414278

About 3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90414278) has the molecular formula C21H23FN6O4 and a molecular weight of 442.45 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
• PubChem CID: 90414278
• Molecular Formula: C21H23FN6O4
• Molecular Weight: 442.45 g/mol
• Exact Mass: 442.18
• IUPAC Name: 3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
• SMILES: CCc1ccc(-c2noc([C@H](C)Nc3ncc(F)c(N4C(=O)OCC4[C@@H](C)O)n3)n2)cc1
• InChI: InChI=1S/C21H23FN6O4/c1-4-13-5-7-14(8-6-13)17-25-19(32-27-17)11(2)24-20-23-9-15(22)18(26-20)28-16(12(3)29)10-31-21(28)30/h5-9,11-12,16,29H,4,10H2,1-3H3,(H,23,24,26)/t11-,12+,16?/m0/s1
• InChIKey: QWLOHBWGGKYBOB-QXNREYOVSA-N
• XLogP: 3.11
• TPSA: 126.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.45
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90414278) is 3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is CCc1ccc(-c2noc([C@H](C)Nc3ncc(F)c(N4C(=O)OCC4[C@@H](C)O)n3)n2)cc1.

What is the InChIKey of 3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?

The InChIKey is QWLOHBWGGKYBOB-QXNREYOVSA-N. The full InChI is InChI=1S/C21H23FN6O4/c1-4-13-5-7-14(8-6-13)17-25-19(32-27-17)11(2)24-20-23-9-15(22)18(26-20)28-16(12(3)29)10-31-21(28)30/h5-9,11-12,16,29H,4,10H2,1-3H3,(H,23,24,26)/t11-,12+,16?/m0/s1.

What are the key properties of 3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?

3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 442.45 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90414278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).