3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal

C8H7F3N2O3 — CID 58994185

IUPAC3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal
SMILESO=CCCn1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)5-4-13(2-1-3-14)7(16)12-6(5)15/h3-4H,1-2H2,(H,12,15,16)
InChIKeyADFBERBMNGXXNN-UHFFFAOYSA-N
MW236.15 g/mol
LogP0.14
Rot. Bonds3

About 3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal

3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal (PubChem CID 58994185) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal.

Molecular Properties

Compound Name3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal
PubChem CID58994185
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal
SMILESO=CCCn1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)5-4-13(2-1-3-14)7(16)12-6(5)15/h3-4H,1-2H2,(H,12,15,16)
InChIKeyADFBERBMNGXXNN-UHFFFAOYSA-N
XLogP0.14
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal?
The IUPAC name of 3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal (CID 58994185) is 3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal.
What is the SMILES notation for 3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal?
The canonical SMILES for 3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal is O=CCCn1cc(C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal?
The InChIKey is ADFBERBMNGXXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c9-8(10,11)5-4-13(2-1-3-14)7(16)12-6(5)15/h3-4H,1-2H2,(H,12,15,16).
What are the key properties of 3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal?
3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal has a molecular weight of 236.15 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]propanal is sourced from PubChem (CID 58994185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).