methyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate

C11H12F2N2O3 — CID 125495021

IUPACmethyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate
SMILESC=Cc1ncnc(OCC(C)(F)F)c1C(=O)OC
InChIInChI=1S/C11H12F2N2O3/c1-4-7-8(10(16)17-3)9(15-6-14-7)18-5-11(2,12)13/h4,6H,1,5H2,2-3H3
InChIKeyAIFFELMZNOVANX-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.94
Rot. Bonds5

About methyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate

methyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate (PubChem CID 125495021) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is methyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate
PubChem CID125495021
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Namemethyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate
SMILESC=Cc1ncnc(OCC(C)(F)F)c1C(=O)OC
InChIInChI=1S/C11H12F2N2O3/c1-4-7-8(10(16)17-3)9(15-6-14-7)18-5-11(2,12)13/h4,6H,1,5H2,2-3H3
InChIKeyAIFFELMZNOVANX-UHFFFAOYSA-N
XLogP1.94
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate (CID 125495021) is methyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate is C=Cc1ncnc(OCC(C)(F)F)c1C(=O)OC.
What is the InChIKey of methyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate?
The InChIKey is AIFFELMZNOVANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-4-7-8(10(16)17-3)9(15-6-14-7)18-5-11(2,12)13/h4,6H,1,5H2,2-3H3.
What are the key properties of methyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate?
methyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate has a molecular weight of 258.22 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate is sourced from PubChem (CID 125495021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).