methyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate

C9H7F3N2O4 — CID 125495044

IUPACmethyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C=O)ncnc1OCC(F)(F)F
InChIInChI=1S/C9H7F3N2O4/c1-17-8(16)6-5(2-15)13-4-14-7(6)18-3-9(10,11)12/h2,4H,3H2,1H3
InChIKeyFCKBMIVZXSHPFE-UHFFFAOYSA-N
MW264.16 g/mol
LogP1.02
Rot. Bonds4

About methyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate

methyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate (PubChem CID 125495044) has the molecular formula C9H7F3N2O4 and a molecular weight of 264.16 g/mol. Its IUPAC name is methyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate
PubChem CID125495044
Molecular FormulaC9H7F3N2O4
Molecular Weight264.16 g/mol
Exact Mass264.04
IUPAC Namemethyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C=O)ncnc1OCC(F)(F)F
InChIInChI=1S/C9H7F3N2O4/c1-17-8(16)6-5(2-15)13-4-14-7(6)18-3-9(10,11)12/h2,4H,3H2,1H3
InChIKeyFCKBMIVZXSHPFE-UHFFFAOYSA-N
XLogP1.02
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 51.02
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-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate (CID 125495044) is methyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate is COC(=O)c1c(C=O)ncnc1OCC(F)(F)F.
What is the InChIKey of methyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate?
The InChIKey is FCKBMIVZXSHPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O4/c1-17-8(16)6-5(2-15)13-4-14-7(6)18-3-9(10,11)12/h2,4H,3H2,1H3.
What are the key properties of methyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate?
methyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate has a molecular weight of 264.16 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate is sourced from PubChem (CID 125495044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).