(4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxypropyl]-1,3-oxazolidin-2-one

C₁₇H₁₈Cl₂FN₅O₃ — CID 134274480

About (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxypropyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxypropyl]-1,3-oxazolidin-2-one (PubChem CID 134274480) has the molecular formula C₁₇H₁₈Cl₂FN₅O₃ and a molecular weight of 430.27 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxypropyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxypropyl]-1,3-oxazolidin-2-one
• PubChem CID: 134274480
• Molecular Formula: C₁₇H₁₈Cl₂FN₅O₃
• Molecular Weight: 430.27 g/mol
• Exact Mass: 429.08
• IUPAC Name: (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxypropyl]-1,3-oxazolidin-2-one
• SMILES: CC[C@@H](O)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ncc(Cl)cc2Cl)ncc1F
• InChI: InChI=1S/C17H18Cl2FN5O3/c1-3-13(26)12-7-28-17(27)25(12)15-11(20)6-22-16(24-15)23-8(2)14-10(19)4-9(18)5-21-14/h4-6,8,12-13,26H,3,7H2,1-2H3,(H,22,23,24)/t8-,12+,13+/m0/s1
• InChIKey: CIPZKQRIHWNQRX-ZEGGKSINSA-N
• XLogP: 3.59
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.27
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxypropyl]-1,3-oxazolidin-2-one (CID 134274480) is (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxypropyl]-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxypropyl]-1,3-oxazolidin-2-one is CC[C@@H](O)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ncc(Cl)cc2Cl)ncc1F.

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

The InChIKey is CIPZKQRIHWNQRX-ZEGGKSINSA-N. The full InChI is InChI=1S/C17H18Cl2FN5O3/c1-3-13(26)12-7-28-17(27)25(12)15-11(20)6-22-16(24-15)23-8(2)14-10(19)4-9(18)5-21-14/h4-6,8,12-13,26H,3,7H2,1-2H3,(H,22,23,24)/t8-,12+,13+/m0/s1.

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

(4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxypropyl]-1,3-oxazolidin-2-one has a molecular weight of 430.27 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxypropyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134274480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134274480 — identifiers, structure, computed properties (public domain)

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