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

C21H21F3N6O2 — CID 90454356

IUPAC(4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESCc1cn(-c2cc(F)c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)cc2F)cn1
InChIInChI=1S/C21H21F3N6O2/c1-11-8-29(10-26-11)17-7-15(23)14(6-16(17)24)13(3)27-20-25-5-4-19(28-20)30-18(12(2)22)9-32-21(30)31/h4-8,10,12-13,18H,9H2,1-3H3,(H,25,27,28)/t12-,13-,18+/m0/s1
InChIKeyWXQFMXGYILZLDK-ZJNRKIDTSA-N
MW446.43 g/mol
LogP4.11
Rot. Bonds6

About (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-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-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (PubChem CID 90454356) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 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-[(1S)-1-fluoroethyl]-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-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
PubChem CID90454356
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name(4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESCc1cn(-c2cc(F)c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)cc2F)cn1
InChIInChI=1S/C21H21F3N6O2/c1-11-8-29(10-26-11)17-7-15(23)14(6-16(17)24)13(3)27-20-25-5-4-19(28-20)30-18(12(2)22)9-32-21(30)31/h4-8,10,12-13,18H,9H2,1-3H3,(H,25,27,28)/t12-,13-,18+/m0/s1
InChIKeyWXQFMXGYILZLDK-ZJNRKIDTSA-N
XLogP4.11
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479054
(4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 90454349
4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90414511
(4S)-3-[2-[[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542386
(4R)-3-[2-[[(1S)-1-(2,3-difluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90454410
1-[3-fluoro-4-[(1S)-1-[[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropane-1-carbonitrile
CID 130285045
(4R)-3-[2-[[1-[1-(3,5-dichlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 155532071
(4R)-3-[2-[[(1S)-1-[5-(3-amino-4,5-difluorophenyl)-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 170538371
3-[2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90343304
4-propan-2-yl-3-[2-[1-[2-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 123835719
4-propan-2-yl-3-[2-(1-pyrimidin-2-ylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 123238043
(4S)-3-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 86730222

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-[(1S)-1-fluoroethyl]-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-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (CID 90454356) is (4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-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-[(1S)-1-fluoroethyl]-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-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is Cc1cn(-c2cc(F)c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)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-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The InChIKey is WXQFMXGYILZLDK-ZJNRKIDTSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-11-8-29(10-26-11)17-7-15(23)14(6-16(17)24)13(3)27-20-25-5-4-19(28-20)30-18(12(2)22)9-32-21(30)31/h4-8,10,12-13,18H,9H2,1-3H3,(H,25,27,28)/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-[(1S)-1-fluoroethyl]-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-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one has a molecular weight of 446.43 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90454356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).