3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C₂₂H₂₂ClFN₆O₃ — CID 130273504

About 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 130273504) has the molecular formula C₂₂H₂₂ClFN₆O₃ and a molecular weight of 472.91 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 130273504
• Molecular Formula: C₂₂H₂₂ClFN₆O₃
• Molecular Weight: 472.91 g/mol
• Exact Mass: 472.14
• IUPAC Name: 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(Oc3ccc(F)c(Cl)c3)cn2)n1
• InChI: InChI=1S/C22H22ClFN6O3/c1-12(2)18-11-32-22(31)30(18)19-6-7-25-21(29-19)28-13(3)20-26-9-15(10-27-20)33-14-4-5-17(24)16(23)8-14/h4-10,12-13,18H,11H2,1-3H3,(H,25,28,29)/t13-,18?/m0/s1
• InChIKey: INDOTNXNWUBBNH-FVRDMJKUSA-N
• XLogP: 5.01
• TPSA: 102.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.91
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 130273504) is 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(Oc3ccc(F)c(Cl)c3)cn2)n1.

What is the InChIKey of 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is INDOTNXNWUBBNH-FVRDMJKUSA-N. The full InChI is InChI=1S/C22H22ClFN6O3/c1-12(2)18-11-32-22(31)30(18)19-6-7-25-21(29-19)28-13(3)20-26-9-15(10-27-20)33-14-4-5-17(24)16(23)8-14/h4-10,12-13,18H,11H2,1-3H3,(H,25,28,29)/t13-,18?/m0/s1.

What are the key properties of 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 472.91 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 130273504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130273504 — identifiers, structure, computed properties (public domain)

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