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

C22H21F3N6O3 — CID 90451872

IUPAC(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C22H21F3N6O3/c1-12(19-27-9-15(10-28-19)14-4-3-5-16(8-14)22(23,24)25)29-20-26-7-6-18(30-20)31-17(13(2)32)11-34-21(31)33/h3-10,12-13,17,32H,11H2,1-2H3,(H,26,29,30)/t12?,13-,17-/m1/s1
InChIKeyVTTHQMCVZHLBRX-QQGYXAEISA-N
MW474.44 g/mol
LogP3.83
Rot. Bonds6

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

(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90451872) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90451872
Molecular FormulaC22H21F3N6O3
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC Name(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C22H21F3N6O3/c1-12(19-27-9-15(10-28-19)14-4-3-5-16(8-14)22(23,24)25)29-20-26-7-6-18(30-20)31-17(13(2)32)11-34-21(31)33/h3-10,12-13,17,32H,11H2,1-2H3,(H,26,29,30)/t12?,13-,17-/m1/s1
InChIKeyVTTHQMCVZHLBRX-QQGYXAEISA-N
XLogP3.83
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 90451872) is (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is VTTHQMCVZHLBRX-QQGYXAEISA-N. The full InChI is InChI=1S/C22H21F3N6O3/c1-12(19-27-9-15(10-28-19)14-4-3-5-16(8-14)22(23,24)25)29-20-26-7-6-18(30-20)31-17(13(2)32)11-34-21(31)33/h3-10,12-13,17,32H,11H2,1-2H3,(H,26,29,30)/t12?,13-,17-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 474.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).