(4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C20H21BrN6O5 — CID 90452081

About (4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90452081) has the molecular formula C20H21BrN6O5 and a molecular weight of 505.33 g/mol. Its IUPAC name is (4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
• PubChem CID: 90452081
• Molecular Formula: C20H21BrN6O5
• Molecular Weight: 505.33 g/mol
• Exact Mass: 504.08
• IUPAC Name: (4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
• SMILES: COc1cc(-c2noc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)ccc1Br
• InChI: InChI=1S/C20H21BrN6O5/c1-10(18-25-17(26-32-18)12-4-5-13(21)15(8-12)30-3)23-19-22-7-6-16(24-19)27-14(11(2)28)9-31-20(27)29/h4-8,10-11,14,28H,9H2,1-3H3,(H,22,23,24)/t10?,11-,14-/m1/s1
• InChIKey: UFWGCYQKPCABFB-MDLDFJCZSA-N
• XLogP: 3.18
• TPSA: 135.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.33
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90452081) is (4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is COc1cc(-c2noc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)ccc1Br.

What is the InChIKey of (4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?

The InChIKey is UFWGCYQKPCABFB-MDLDFJCZSA-N. The full InChI is InChI=1S/C20H21BrN6O5/c1-10(18-25-17(26-32-18)12-4-5-13(21)15(8-12)30-3)23-19-22-7-6-16(24-19)27-14(11(2)28)9-31-20(27)29/h4-8,10-11,14,28H,9H2,1-3H3,(H,22,23,24)/t10?,11-,14-/m1/s1.

What are the key properties of (4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?

(4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 505.33 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90452081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).