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

C12H14F2N2O3 — CID 125495032

IUPACmethyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate
SMILESC=Cc1ncnc(OCC(F)(F)CC)c1C(=O)OC
InChIInChI=1S/C12H14F2N2O3/c1-4-8-9(11(17)18-3)10(16-7-15-8)19-6-12(13,14)5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyCPPAVTBWOFBMRR-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.33
Rot. Bonds6

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

methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate (PubChem CID 125495032) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate
PubChem CID125495032
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Namemethyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate
SMILESC=Cc1ncnc(OCC(F)(F)CC)c1C(=O)OC
InChIInChI=1S/C12H14F2N2O3/c1-4-8-9(11(17)18-3)10(16-7-15-8)19-6-12(13,14)5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyCPPAVTBWOFBMRR-UHFFFAOYSA-N
XLogP2.33
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Ethoxy-6-(trifluoromethyl)pyrimidine-5-carbaldehyde
CID 17862878
4-Methoxy-6-trifluoromethyl-pyrimidine-5-carbaldehyde
CID 17862898
methyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate
CID 90167348
Methyl 4-(2,2-difluoropropoxy)-6-ethenylpyrimidine-5-carboxylate
CID 125495021
Methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate
CID 125495022
Methyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate
CID 125495044
Methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate
CID 125495114
Methyl 4-ethenyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate
CID 125495122
Methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate
CID 125495157
Methyl 4-ethenyl-6-(2-fluoro-2-methylpropoxy)pyrimidine-5-carboxylate
CID 126686692
Methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluorobutoxy)-6-formylpyrimidine-5-carboxylate
CID 157310300
Methyl 4,6-dichloropyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate
CID 161441046

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate (CID 125495032) is methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate is C=Cc1ncnc(OCC(F)(F)CC)c1C(=O)OC.
What is the InChIKey of methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate?
The InChIKey is CPPAVTBWOFBMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-4-8-9(11(17)18-3)10(16-7-15-8)19-6-12(13,14)5-2/h4,7H,1,5-6H2,2-3H3.
What are the key properties of methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate?
methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate has a molecular weight of 272.25 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-difluorobutoxy)-6-ethenylpyrimidine-5-carboxylate is sourced from PubChem (CID 125495032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).