(4R)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C21H26F2N4O4 — CID 86269624

IUPAC(4R)-3-[5-fluoro-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)Nc2ncc(F)c(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)c(F)c1
InChIInChI=1S/C21H26F2N4O4/c1-11(2)9-30-14-5-6-15(16(22)7-14)12(3)25-20-24-8-17(23)19(26-20)27-18(13(4)28)10-31-21(27)29/h5-8,11-13,18,28H,9-10H2,1-4H3,(H,24,25,26)/t12-,13+,18+/m0/s1
InChIKeyDMKMOSRSPBXKFD-VEVIJQCQSA-N
MW436.46 g/mol
LogP3.67
Rot. Bonds8

About (4R)-3-[5-fluoro-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-[5-fluoro-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 86269624) has the molecular formula C21H26F2N4O4 and a molecular weight of 436.46 g/mol. Its IUPAC name is (4R)-3-[5-fluoro-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-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID86269624
Molecular FormulaC21H26F2N4O4
Molecular Weight436.46 g/mol
Exact Mass436.19
IUPAC Name(4R)-3-[5-fluoro-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)Nc2ncc(F)c(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)c(F)c1
InChIInChI=1S/C21H26F2N4O4/c1-11(2)9-30-14-5-6-15(16(22)7-14)12(3)25-20-24-8-17(23)19(26-20)27-18(13(4)28)10-31-21(27)29/h5-8,11-13,18,28H,9-10H2,1-4H3,(H,24,25,26)/t12-,13+,18+/m0/s1
InChIKeyDMKMOSRSPBXKFD-VEVIJQCQSA-N
XLogP3.67
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[5-fluoro-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-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 86269624) is (4R)-3-[5-fluoro-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-[5-fluoro-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-[5-fluoro-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)Nc2ncc(F)c(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)c(F)c1.
What is the InChIKey of (4R)-3-[5-fluoro-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 DMKMOSRSPBXKFD-VEVIJQCQSA-N. The full InChI is InChI=1S/C21H26F2N4O4/c1-11(2)9-30-14-5-6-15(16(22)7-14)12(3)25-20-24-8-17(23)19(26-20)27-18(13(4)28)10-31-21(27)29/h5-8,11-13,18,28H,9-10H2,1-4H3,(H,24,25,26)/t12-,13+,18+/m0/s1.
What are the key properties of (4R)-3-[5-fluoro-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-[5-fluoro-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 436.46 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[5-fluoro-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 86269624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).