methyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate

C13H15F3N2O5 — CID 91567410

IUPACmethyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate
SMILESCOC(=O)C(C=O)COc1cc(C(F)(F)F)nc(OC(C)C)n1
InChIInChI=1S/C13H15F3N2O5/c1-7(2)23-12-17-9(13(14,15)16)4-10(18-12)22-6-8(5-19)11(20)21-3/h4-5,7-8H,6H2,1-3H3
InChIKeyRHWDXSGFHDJZIG-UHFFFAOYSA-N
MW336.27 g/mol
LogP1.65
Rot. Bonds7

About methyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate

methyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate (PubChem CID 91567410) has the molecular formula C13H15F3N2O5 and a molecular weight of 336.27 g/mol. Its IUPAC name is methyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate
PubChem CID91567410
Molecular FormulaC13H15F3N2O5
Molecular Weight336.27 g/mol
Exact Mass336.09
IUPAC Namemethyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate
SMILESCOC(=O)C(C=O)COc1cc(C(F)(F)F)nc(OC(C)C)n1
InChIInChI=1S/C13H15F3N2O5/c1-7(2)23-12-17-9(13(14,15)16)4-10(18-12)22-6-8(5-19)11(20)21-3/h4-5,7-8H,6H2,1-3H3
InChIKeyRHWDXSGFHDJZIG-UHFFFAOYSA-N
XLogP1.65
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate?
The IUPAC name of methyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate (CID 91567410) is methyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate.
What is the SMILES notation for methyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate?
The canonical SMILES for methyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate is COC(=O)C(C=O)COc1cc(C(F)(F)F)nc(OC(C)C)n1.
What is the InChIKey of methyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate?
The InChIKey is RHWDXSGFHDJZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O5/c1-7(2)23-12-17-9(13(14,15)16)4-10(18-12)22-6-8(5-19)11(20)21-3/h4-5,7-8H,6H2,1-3H3.
What are the key properties of methyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate?
methyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate has a molecular weight of 336.27 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate is sourced from PubChem (CID 91567410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).