[(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate

C16H16F2N2O3 — CID 57184320

IUPAC[(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate
SMILESCC(=O)OC[C@@](O)(c1ccc(F)cc1F)[C@H](C)c1ccncn1
InChIInChI=1S/C16H16F2N2O3/c1-10(15-5-6-19-9-20-15)16(22,8-23-11(2)21)13-4-3-12(17)7-14(13)18/h3-7,9-10,22H,8H2,1-2H3/t10-,16+/m1/s1
InChIKeyGARMOFURVVVAGZ-HWPZZCPQSA-N
MW322.31 g/mol
LogP2.31
Rot. Bonds5

About [(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate

[(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate (PubChem CID 57184320) has the molecular formula C16H16F2N2O3 and a molecular weight of 322.31 g/mol. Its IUPAC name is [(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate.

Molecular Properties

Compound Name[(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate
PubChem CID57184320
Molecular FormulaC16H16F2N2O3
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name[(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate
SMILESCC(=O)OC[C@@](O)(c1ccc(F)cc1F)[C@H](C)c1ccncn1
InChIInChI=1S/C16H16F2N2O3/c1-10(15-5-6-19-9-20-15)16(22,8-23-11(2)21)13-4-3-12(17)7-14(13)18/h3-7,9-10,22H,8H2,1-2H3/t10-,16+/m1/s1
InChIKeyGARMOFURVVVAGZ-HWPZZCPQSA-N
XLogP2.31
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate?
The IUPAC name of [(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate (CID 57184320) is [(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate.
What is the SMILES notation for [(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate?
The canonical SMILES for [(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate is CC(=O)OC[C@@](O)(c1ccc(F)cc1F)[C@H](C)c1ccncn1.
What is the InChIKey of [(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate?
The InChIKey is GARMOFURVVVAGZ-HWPZZCPQSA-N. The full InChI is InChI=1S/C16H16F2N2O3/c1-10(15-5-6-19-9-20-15)16(22,8-23-11(2)21)13-4-3-12(17)7-14(13)18/h3-7,9-10,22H,8H2,1-2H3/t10-,16+/m1/s1.
What are the key properties of [(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate?
[(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate has a molecular weight of 322.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-pyrimidin-4-ylbutyl] acetate is sourced from PubChem (CID 57184320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).