(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one

C20H19ClF2N6O2 — CID 90454346

IUPAC(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H19ClF2N6O2/c1-11(22)17-9-31-20(30)29(17)18-15(23)7-24-19(27-18)26-12(2)16-8-28(10-25-16)14-5-3-13(21)4-6-14/h3-8,10-12,17H,9H2,1-2H3,(H,24,26,27)/t11-,12-,17+/m0/s1
InChIKeyTXJIZORMCOMGCK-NVGCLXPQSA-N
MW448.86 g/mol
LogP4.31
Rot. Bonds6

About (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (PubChem CID 90454346) has the molecular formula C20H19ClF2N6O2 and a molecular weight of 448.86 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
PubChem CID90454346
Molecular FormulaC20H19ClF2N6O2
Molecular Weight448.86 g/mol
Exact Mass448.12
IUPAC Name(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H19ClF2N6O2/c1-11(22)17-9-31-20(30)29(17)18-15(23)7-24-19(27-18)26-12(2)16-8-28(10-25-16)14-5-3-13(21)4-6-14/h3-8,10-12,17H,9H2,1-2H3,(H,24,26,27)/t11-,12-,17+/m0/s1
InChIKeyTXJIZORMCOMGCK-NVGCLXPQSA-N
XLogP4.31
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-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-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (CID 90454346) is (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(Cl)cc2)cn1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The InChIKey is TXJIZORMCOMGCK-NVGCLXPQSA-N. The full InChI is InChI=1S/C20H19ClF2N6O2/c1-11(22)17-9-31-20(30)29(17)18-15(23)7-24-19(27-18)26-12(2)16-8-28(10-25-16)14-5-3-13(21)4-6-14/h3-8,10-12,17H,9H2,1-2H3,(H,24,26,27)/t11-,12-,17+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one has a molecular weight of 448.86 g/mol, XLogP of 4.31, 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-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90454346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).