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

C21H21F2N5O3 — CID 118123647

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

(4R)-4-[(1R)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-methylphenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 118123647) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-methylphenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[(1R)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-methylphenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
• PubChem CID: 118123647
• Molecular Formula: C21H21F2N5O3
• Molecular Weight: 429.43 g/mol
• Exact Mass: 429.16
• IUPAC Name: (4R)-4-[(1R)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-methylphenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
• SMILES: Cc1ccc(-c2cc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4[C@@H](C)F)n3)no2)cc1
• InChI: InChI=1S/C21H21F2N5O3/c1-11-4-6-14(7-5-11)18-8-16(27-31-18)13(3)25-20-24-9-15(23)19(26-20)28-17(12(2)22)10-30-21(28)29/h4-9,12-13,17H,10H2,1-3H3,(H,24,25,26)/t12-,13+,17-/m1/s1
• InChIKey: VTOAZJNVLIGQLV-IIYDPXPESA-N
• XLogP: 4.44
• TPSA: 93.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.43
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[(1R)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-methylphenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 118123647) is (4R)-4-[(1R)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-methylphenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4R)-4-[(1R)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-methylphenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is Cc1ccc(-c2cc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4[C@@H](C)F)n3)no2)cc1.

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

The InChIKey is VTOAZJNVLIGQLV-IIYDPXPESA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-11-4-6-14(7-5-11)18-8-16(27-31-18)13(3)25-20-24-9-15(23)19(26-20)28-17(12(2)22)10-30-21(28)29/h4-9,12-13,17H,10H2,1-3H3,(H,24,25,26)/t12-,13+,17-/m1/s1.

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

(4R)-4-[(1R)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-methylphenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 429.43 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1R)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-methylphenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118123647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).