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

C19H18F4N4O7 — CID 162067398

IUPACmethyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate
SMILESC=Cc1ncnc(OCC(F)F)c1C(=O)OC.COC(=O)c1c(C=O)ncnc1OCC(F)F
InChIInChI=1S/C10H10F2N2O3.C9H8F2N2O4/c1-3-6-8(10(15)16-2)9(14-5-13-6)17-4-7(11)12;1-16-9(15)7-5(2-14)12-4-13-8(7)17-3-6(10)11/h3,5,7H,1,4H2,2H3;2,4,6H,3H2,1H3
InChIKeyZAQCZNIZLUAGGH-UHFFFAOYSA-N
MW490.37 g/mol
LogP2.27
Rot. Bonds10

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

methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate (PubChem CID 162067398) has the molecular formula C19H18F4N4O7 and a molecular weight of 490.37 g/mol. Its IUPAC name is methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate
PubChem CID162067398
Molecular FormulaC19H18F4N4O7
Molecular Weight490.37 g/mol
Exact Mass490.11
IUPAC Namemethyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate
SMILESC=Cc1ncnc(OCC(F)F)c1C(=O)OC.COC(=O)c1c(C=O)ncnc1OCC(F)F
InChIInChI=1S/C10H10F2N2O3.C9H8F2N2O4/c1-3-6-8(10(15)16-2)9(14-5-13-6)17-4-7(11)12;1-16-9(15)7-5(2-14)12-4-13-8(7)17-3-6(10)11/h3,5,7H,1,4H2,2H3;2,4,6H,3H2,1H3
InChIKeyZAQCZNIZLUAGGH-UHFFFAOYSA-N
XLogP2.27
TPSA139.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate;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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate (CID 162067398) is methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate is C=Cc1ncnc(OCC(F)F)c1C(=O)OC.COC(=O)c1c(C=O)ncnc1OCC(F)F.
What is the InChIKey of methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate?
The InChIKey is ZAQCZNIZLUAGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O3.C9H8F2N2O4/c1-3-6-8(10(15)16-2)9(14-5-13-6)17-4-7(11)12;1-16-9(15)7-5(2-14)12-4-13-8(7)17-3-6(10)11/h3,5,7H,1,4H2,2H3;2,4,6H,3H2,1H3.
What are the key properties of methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate?
methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate has a molecular weight of 490.37 g/mol, XLogP of 2.27, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-difluoroethoxy)-6-ethenylpyrimidine-5-carboxylate;methyl 4-(2,2-difluoroethoxy)-6-formylpyrimidine-5-carboxylate is sourced from PubChem (CID 162067398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).