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

C7H5F3N2O3 — CID 156864863

IUPAC2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetaldehyde
SMILESO=CCn1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C7H5F3N2O3/c8-7(9,10)4-3-12(1-2-13)6(15)11-5(4)14/h2-3H,1H2,(H,11,14,15)
InChIKeyBTOLPROZSKSXQL-UHFFFAOYSA-N
MW222.12 g/mol
LogP-0.25
Rot. Bonds2

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

2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetaldehyde (PubChem CID 156864863) has the molecular formula C7H5F3N2O3 and a molecular weight of 222.12 g/mol. Its IUPAC name is 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetaldehyde
PubChem CID156864863
Molecular FormulaC7H5F3N2O3
Molecular Weight222.12 g/mol
Exact Mass222.03
IUPAC Name2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetaldehyde
SMILESO=CCn1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C7H5F3N2O3/c8-7(9,10)4-3-12(1-2-13)6(15)11-5(4)14/h2-3H,1H2,(H,11,14,15)
InChIKeyBTOLPROZSKSXQL-UHFFFAOYSA-N
XLogP-0.25
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 5-0.25
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 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetaldehyde?
The IUPAC name of 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetaldehyde (CID 156864863) is 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetaldehyde?
The canonical SMILES for 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetaldehyde is O=CCn1cc(C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetaldehyde?
The InChIKey is BTOLPROZSKSXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3/c8-7(9,10)4-3-12(1-2-13)6(15)11-5(4)14/h2-3H,1H2,(H,11,14,15).
What are the key properties of 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetaldehyde?
2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetaldehyde has a molecular weight of 222.12 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetaldehyde is sourced from PubChem (CID 156864863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).