1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate

C8H9ClF2N2O3S — CID 19700327

IUPAC1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cncnc1C(F)(F)Cl
InChIInChI=1S/C8H9ClF2N2O3S/c1-5(16-17(2,14)15)6-3-12-4-13-7(6)8(9,10)11/h3-5H,1-2H3
InChIKeyUWEZNIVQJPXCRW-UHFFFAOYSA-N
MW286.69 g/mol
LogP1.80
Rot. Bonds4

About 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate

1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate (PubChem CID 19700327) has the molecular formula C8H9ClF2N2O3S and a molecular weight of 286.69 g/mol. Its IUPAC name is 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate
PubChem CID19700327
Molecular FormulaC8H9ClF2N2O3S
Molecular Weight286.69 g/mol
Exact Mass286.00
IUPAC Name1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cncnc1C(F)(F)Cl
InChIInChI=1S/C8H9ClF2N2O3S/c1-5(16-17(2,14)15)6-3-12-4-13-7(6)8(9,10)11/h3-5H,1-2H3
InChIKeyUWEZNIVQJPXCRW-UHFFFAOYSA-N
XLogP1.80
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.69
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate?
The IUPAC name of 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate (CID 19700327) is 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate.
What is the SMILES notation for 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate?
The canonical SMILES for 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate is CC(OS(C)(=O)=O)c1cncnc1C(F)(F)Cl.
What is the InChIKey of 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate?
The InChIKey is UWEZNIVQJPXCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O3S/c1-5(16-17(2,14)15)6-3-12-4-13-7(6)8(9,10)11/h3-5H,1-2H3.
What are the key properties of 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate?
1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate has a molecular weight of 286.69 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethyl methanesulfonate is sourced from PubChem (CID 19700327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).