3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one

C17H19FN4O2 — CID 89489887

IUPAC3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OCC2(C)C)n1)c1ccccc1
InChIInChI=1S/C17H19FN4O2/c1-11(12-7-5-4-6-8-12)20-15-19-9-13(18)14(21-15)22-16(23)24-10-17(22,2)3/h4-9,11H,10H2,1-3H3,(H,19,20,21)/t11-/m0/s1
InChIKeyAKFBVHMVWNRKJO-NSHDSACASA-N
MW330.36 g/mol
LogP3.52
Rot. Bonds4

About 3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one

3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one (PubChem CID 89489887) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
PubChem CID89489887
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OCC2(C)C)n1)c1ccccc1
InChIInChI=1S/C17H19FN4O2/c1-11(12-7-5-4-6-8-12)20-15-19-9-13(18)14(21-15)22-16(23)24-10-17(22,2)3/h4-9,11H,10H2,1-3H3,(H,19,20,21)/t11-/m0/s1
InChIKeyAKFBVHMVWNRKJO-NSHDSACASA-N
XLogP3.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one (CID 89489887) is 3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one is C[C@H](Nc1ncc(F)c(N2C(=O)OCC2(C)C)n1)c1ccccc1.
What is the InChIKey of 3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is AKFBVHMVWNRKJO-NSHDSACASA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-11(12-7-5-4-6-8-12)20-15-19-9-13(18)14(21-15)22-16(23)24-10-17(22,2)3/h4-9,11H,10H2,1-3H3,(H,19,20,21)/t11-/m0/s1.
What are the key properties of 3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 330.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).