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

C21H22F2N6O3 — CID 118121700

IUPAC(4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1cn(-c2cc(F)c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2F)cn1
InChIInChI=1S/C21H22F2N6O3/c1-11-8-28(10-25-11)17-7-15(22)14(6-16(17)23)12(2)26-20-24-5-4-19(27-20)29-18(13(3)30)9-32-21(29)31/h4-8,10,12-13,18,30H,9H2,1-3H3,(H,24,26,27)/t12-,13+,18+/m0/s1
InChIKeyNUNXMAPPGUYGGL-VEVIJQCQSA-N
MW444.44 g/mol
LogP3.13
Rot. Bonds6

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

(4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 118121700) has the molecular formula C21H22F2N6O3 and a molecular weight of 444.44 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID118121700
Molecular FormulaC21H22F2N6O3
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC Name(4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1cn(-c2cc(F)c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2F)cn1
InChIInChI=1S/C21H22F2N6O3/c1-11-8-28(10-25-11)17-7-15(22)14(6-16(17)23)12(2)26-20-24-5-4-19(27-20)29-18(13(3)30)9-32-21(29)31/h4-8,10,12-13,18,30H,9H2,1-3H3,(H,24,26,27)/t12-,13+,18+/m0/s1
InChIKeyNUNXMAPPGUYGGL-VEVIJQCQSA-N
XLogP3.13
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)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-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 118121700) is (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)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-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is Cc1cn(-c2cc(F)c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2F)cn1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is NUNXMAPPGUYGGL-VEVIJQCQSA-N. The full InChI is InChI=1S/C21H22F2N6O3/c1-11-8-28(10-25-11)17-7-15(22)14(6-16(17)23)12(2)26-20-24-5-4-19(27-20)29-18(13(3)30)9-32-21(29)31/h4-8,10,12-13,18,30H,9H2,1-3H3,(H,24,26,27)/t12-,13+,18+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 444.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118121700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).