(4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C21H27FN4O4 — CID 86269625

IUPAC(4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCC(C)COc1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)c(F)c1
InChIInChI=1S/C21H27FN4O4/c1-12(2)10-29-15-5-6-16(17(22)9-15)13(3)24-20-23-8-7-19(25-20)26-18(14(4)27)11-30-21(26)28/h5-9,12-14,18,27H,10-11H2,1-4H3,(H,23,24,25)/t13-,14+,18+/m0/s1
InChIKeyLJIFTDXMEPVARJ-PMUMKWKESA-N
MW418.47 g/mol
LogP3.53
Rot. Bonds8

About (4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 86269625) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID86269625
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Name(4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCC(C)COc1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)c(F)c1
InChIInChI=1S/C21H27FN4O4/c1-12(2)10-29-15-5-6-16(17(22)9-15)13(3)24-20-23-8-7-19(25-20)26-18(14(4)27)11-30-21(26)28/h5-9,12-14,18,27H,10-11H2,1-4H3,(H,23,24,25)/t13-,14+,18+/m0/s1
InChIKeyLJIFTDXMEPVARJ-PMUMKWKESA-N
XLogP3.53
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 86269625) is (4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is CC(C)COc1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)c(F)c1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is LJIFTDXMEPVARJ-PMUMKWKESA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-12(2)10-29-15-5-6-16(17(22)9-15)13(3)24-20-23-8-7-19(25-20)26-18(14(4)27)11-30-21(26)28/h5-9,12-14,18,27H,10-11H2,1-4H3,(H,23,24,25)/t13-,14+,18+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 418.47 g/mol, XLogP of 3.53, 8 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-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86269625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).