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

C9H9F3N2O3 — CID 58994197

IUPAC4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]butanal
SMILESO=CCCCn1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)6-5-14(3-1-2-4-15)8(17)13-7(6)16/h4-5H,1-3H2,(H,13,16,17)
InChIKeyLDLPXYSLNFGDNY-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.53
Rot. Bonds4

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

4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]butanal (PubChem CID 58994197) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]butanal.

Molecular Properties

Compound Name4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]butanal
PubChem CID58994197
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]butanal
SMILESO=CCCCn1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)6-5-14(3-1-2-4-15)8(17)13-7(6)16/h4-5H,1-3H2,(H,13,16,17)
InChIKeyLDLPXYSLNFGDNY-UHFFFAOYSA-N
XLogP0.53
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]prop-2-enal
CID 44385372
3-(5-Trifluoromethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-propionaldehyde
CID 58994185
1-Butyl-5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 58994205
1-(3-Hydroxy-propyl)-5-trifluoromethyl-1H-pyrimidine-2,4-dione
CID 58994207
1-(4-Hydroxy-butyl)-5-trifluoromethyl-1H-pyrimidine-2,4-dione
CID 58994224
1-Pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 58994235
4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal
CID 90160737
2-[2,4-Dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetaldehyde
CID 156864863
5-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
CID 64850142
5-Methyl-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione
CID 65574441
5-Ethyl-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 66329539
1-(2,2-Difluoroethyl)-5-ethylpyrimidine-2,4-dione
CID 66329739

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]butanal?
The IUPAC name of 4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]butanal (CID 58994197) is 4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]butanal.
What is the SMILES notation for 4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]butanal?
The canonical SMILES for 4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]butanal is O=CCCCn1cc(C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]butanal?
The InChIKey is LDLPXYSLNFGDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c10-9(11,12)6-5-14(3-1-2-4-15)8(17)13-7(6)16/h4-5H,1-3H2,(H,13,16,17).
What are the key properties of 4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]butanal?
4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]butanal has a molecular weight of 250.18 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]butanal is sourced from PubChem (CID 58994197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).