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

C9H8F2N2O4 — CID 125495157

IUPACmethyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C=O)ncnc1OCC(F)F
InChIInChI=1S/C9H8F2N2O4/c1-16-9(15)7-5(2-14)12-4-13-8(7)17-3-6(10)11/h2,4,6H,3H2,1H3
InChIKeyZGZUCBURSWCHOD-UHFFFAOYSA-N
MW246.17 g/mol
LogP0.72
Rot. Bonds5

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

methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate (PubChem CID 125495157) has the molecular formula C9H8F2N2O4 and a molecular weight of 246.17 g/mol. Its IUPAC name is methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate
PubChem CID125495157
Molecular FormulaC9H8F2N2O4
Molecular Weight246.17 g/mol
Exact Mass246.05
IUPAC Namemethyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C=O)ncnc1OCC(F)F
InChIInChI=1S/C9H8F2N2O4/c1-16-9(15)7-5(2-14)12-4-13-8(7)17-3-6(10)11/h2,4,6H,3H2,1H3
InChIKeyZGZUCBURSWCHOD-UHFFFAOYSA-N
XLogP0.72
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 17862878
CID 17862878
CID 17862898
CID 17862898
CID 125495021
CID 125495021
CID 125495022
CID 125495022
CID 125495032
CID 125495032
CID 125495044
CID 125495044
CID 125495114
CID 125495114
CID 125495122
CID 125495122
CID 126686692
CID 126686692
CID 157310300
CID 157310300
CID 162067398
CID 162067398
CID 82392288
CID 82392288

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate (CID 125495157) is methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate is COC(=O)c1c(C=O)ncnc1OCC(F)F.
What is the InChIKey of methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate?
The InChIKey is ZGZUCBURSWCHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O4/c1-16-9(15)7-5(2-14)12-4-13-8(7)17-3-6(10)11/h2,4,6H,3H2,1H3.
What are the key properties of methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate?
methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate has a molecular weight of 246.17 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate is sourced from PubChem (CID 125495157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).