4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine

C6H5ClF3N3O — CID 15022718

IUPAC4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine
SMILESCNc1nc(F)cc(OC(F)(F)Cl)n1
InChIInChI=1S/C6H5ClF3N3O/c1-11-5-12-3(8)2-4(13-5)14-6(7,9)10/h2H,1H3,(H,11,12,13)
InChIKeyBCEZDXOCCCJLDE-UHFFFAOYSA-N
MW227.57 g/mol
LogP1.83
Rot. Bonds3

About 4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine

4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine (PubChem CID 15022718) has the molecular formula C6H5ClF3N3O and a molecular weight of 227.57 g/mol. Its IUPAC name is 4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine
PubChem CID15022718
Molecular FormulaC6H5ClF3N3O
Molecular Weight227.57 g/mol
Exact Mass227.01
IUPAC Name4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine
SMILESCNc1nc(F)cc(OC(F)(F)Cl)n1
InChIInChI=1S/C6H5ClF3N3O/c1-11-5-12-3(8)2-4(13-5)14-6(7,9)10/h2H,1H3,(H,11,12,13)
InChIKeyBCEZDXOCCCJLDE-UHFFFAOYSA-N
XLogP1.83
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.57
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine (CID 15022718) is 4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine is CNc1nc(F)cc(OC(F)(F)Cl)n1.
What is the InChIKey of 4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine?
The InChIKey is BCEZDXOCCCJLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF3N3O/c1-11-5-12-3(8)2-4(13-5)14-6(7,9)10/h2H,1H3,(H,11,12,13).
What are the key properties of 4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine?
4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine has a molecular weight of 227.57 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(difluoro)methoxy]-6-fluoro-N-methylpyrimidin-2-amine is sourced from PubChem (CID 15022718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).