4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C20H20F2N6O2 — CID 90417131

IUPAC4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OCC2[C@H](C)F)n1)c1cn(-c2ccc(F)cc2)cn1
InChIInChI=1S/C20H20F2N6O2/c1-12(21)17-10-30-20(29)28(17)18-7-8-23-19(26-18)25-13(2)16-9-27(11-24-16)15-5-3-14(22)4-6-15/h3-9,11-13,17H,10H2,1-2H3,(H,23,25,26)/t12-,13-,17?/m0/s1
InChIKeyQPJBWMOBPCRKLJ-RNWUTADCSA-N
MW414.42 g/mol
LogP3.66
Rot. Bonds6

About 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90417131) has the molecular formula C20H20F2N6O2 and a molecular weight of 414.42 g/mol. Its IUPAC name is 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90417131
Molecular FormulaC20H20F2N6O2
Molecular Weight414.42 g/mol
Exact Mass414.16
IUPAC Name4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OCC2[C@H](C)F)n1)c1cn(-c2ccc(F)cc2)cn1
InChIInChI=1S/C20H20F2N6O2/c1-12(21)17-10-30-20(29)28(17)18-7-8-23-19(26-18)25-13(2)16-9-27(11-24-16)15-5-3-14(22)4-6-15/h3-9,11-13,17H,10H2,1-2H3,(H,23,25,26)/t12-,13-,17?/m0/s1
InChIKeyQPJBWMOBPCRKLJ-RNWUTADCSA-N
XLogP3.66
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 90417131) is 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OCC2[C@H](C)F)n1)c1cn(-c2ccc(F)cc2)cn1.
What is the InChIKey of 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is QPJBWMOBPCRKLJ-RNWUTADCSA-N. The full InChI is InChI=1S/C20H20F2N6O2/c1-12(21)17-10-30-20(29)28(17)18-7-8-23-19(26-18)25-13(2)16-9-27(11-24-16)15-5-3-14(22)4-6-15/h3-9,11-13,17H,10H2,1-2H3,(H,23,25,26)/t12-,13-,17?/m0/s1.
What are the key properties of 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 414.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90417131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).