methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate

C11H12F2N2O4 — CID 125495114

IUPACmethyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate
SMILESCCC(F)(F)COc1ncnc(C=O)c1C(=O)OC
InChIInChI=1S/C11H12F2N2O4/c1-3-11(12,13)5-19-9-8(10(17)18-2)7(4-16)14-6-15-9/h4,6H,3,5H2,1-2H3
InChIKeyQXNQBLCFBKIDCB-UHFFFAOYSA-N
MW274.22 g/mol
LogP1.50
Rot. Bonds6

About methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate

methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate (PubChem CID 125495114) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate
PubChem CID125495114
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Namemethyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate
SMILESCCC(F)(F)COc1ncnc(C=O)c1C(=O)OC
InChIInChI=1S/C11H12F2N2O4/c1-3-11(12,13)5-19-9-8(10(17)18-2)7(4-16)14-6-15-9/h4,6H,3,5H2,1-2H3
InChIKeyQXNQBLCFBKIDCB-UHFFFAOYSA-N
XLogP1.50
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate (CID 125495114) is methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate is CCC(F)(F)COc1ncnc(C=O)c1C(=O)OC.
What is the InChIKey of methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate?
The InChIKey is QXNQBLCFBKIDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-3-11(12,13)5-19-9-8(10(17)18-2)7(4-16)14-6-15-9/h4,6H,3,5H2,1-2H3.
What are the key properties of methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate?
methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate has a molecular weight of 274.22 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate is sourced from PubChem (CID 125495114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).