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

C21H21FN6O4 — CID 90451871

IUPAC(4R)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(Oc2ccc(F)cc2)cn1
InChIInChI=1S/C21H21FN6O4/c1-12(19-24-9-16(10-25-19)32-15-5-3-14(22)4-6-15)26-20-23-8-7-18(27-20)28-17(13(2)29)11-31-21(28)30/h3-10,12-13,17,29H,11H2,1-2H3,(H,23,26,27)/t12?,13-,17-/m1/s1
InChIKeyWRLFEODZWQFNLL-QQGYXAEISA-N
MW440.44 g/mol
LogP3.08
Rot. Bonds7

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

(4R)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90451871) has the molecular formula C21H21FN6O4 and a molecular weight of 440.44 g/mol. Its IUPAC name is (4R)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90451871
Molecular FormulaC21H21FN6O4
Molecular Weight440.44 g/mol
Exact Mass440.16
IUPAC Name(4R)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(Oc2ccc(F)cc2)cn1
InChIInChI=1S/C21H21FN6O4/c1-12(19-24-9-16(10-25-19)32-15-5-3-14(22)4-6-15)26-20-23-8-7-18(27-20)28-17(13(2)29)11-31-21(28)30/h3-10,12-13,17,29H,11H2,1-2H3,(H,23,26,27)/t12?,13-,17-/m1/s1
InChIKeyWRLFEODZWQFNLL-QQGYXAEISA-N
XLogP3.08
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90451871) is (4R)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(Oc2ccc(F)cc2)cn1.
What is the InChIKey of (4R)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is WRLFEODZWQFNLL-QQGYXAEISA-N. The full InChI is InChI=1S/C21H21FN6O4/c1-12(19-24-9-16(10-25-19)32-15-5-3-14(22)4-6-15)26-20-23-8-7-18(27-20)28-17(13(2)29)11-31-21(28)30/h3-10,12-13,17,29H,11H2,1-2H3,(H,23,26,27)/t12?,13-,17-/m1/s1.
What are the key properties of (4R)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 440.44 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).