1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C12H16F2N2O4 — CID 174114381

IUPAC1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCC[C@@]1(OC)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](F)[C@@H]1C
InChIInChI=1S/C12H16F2N2O4/c1-4-12(19-3)6(2)8(14)10(20-12)16-5-7(13)9(17)15-11(16)18/h5-6,8,10H,4H2,1-3H3,(H,15,17,18)/t6-,8-,10+,12+/m0/s1
InChIKeyBIJWSZZVQZZABE-VSKMUCINSA-N
MW290.27 g/mol
LogP0.93
Rot. Bonds3

About 1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 174114381) has the molecular formula C12H16F2N2O4 and a molecular weight of 290.27 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID174114381
Molecular FormulaC12H16F2N2O4
Molecular Weight290.27 g/mol
Exact Mass290.11
IUPAC Name1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCC[C@@]1(OC)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](F)[C@@H]1C
InChIInChI=1S/C12H16F2N2O4/c1-4-12(19-3)6(2)8(14)10(20-12)16-5-7(13)9(17)15-11(16)18/h5-6,8,10H,4H2,1-3H3,(H,15,17,18)/t6-,8-,10+,12+/m0/s1
InChIKeyBIJWSZZVQZZABE-VSKMUCINSA-N
XLogP0.93
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 174114381) is 1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione is CC[C@@]1(OC)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](F)[C@@H]1C.
What is the InChIKey of 1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is BIJWSZZVQZZABE-VSKMUCINSA-N. The full InChI is InChI=1S/C12H16F2N2O4/c1-4-12(19-3)6(2)8(14)10(20-12)16-5-7(13)9(17)15-11(16)18/h5-6,8,10H,4H2,1-3H3,(H,15,17,18)/t6-,8-,10+,12+/m0/s1.
What are the key properties of 1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 290.27 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 174114381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).