4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal

C8H9FN2O3 — CID 90160737

IUPAC4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal
SMILESO=CCCCn1c(=O)[nH]cc(F)c1=O
InChIInChI=1S/C8H9FN2O3/c9-6-5-10-8(14)11(7(6)13)3-1-2-4-12/h4-5H,1-3H2,(H,10,14)
InChIKeyMQARUUYZXUIMGA-UHFFFAOYSA-N
MW200.17 g/mol
LogP-0.35
Rot. Bonds4

About 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal

4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal (PubChem CID 90160737) has the molecular formula C8H9FN2O3 and a molecular weight of 200.17 g/mol. Its IUPAC name is 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal.

Molecular Properties

Compound Name4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal
PubChem CID90160737
Molecular FormulaC8H9FN2O3
Molecular Weight200.17 g/mol
Exact Mass200.06
IUPAC Name4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal
SMILESO=CCCCn1c(=O)[nH]cc(F)c1=O
InChIInChI=1S/C8H9FN2O3/c9-6-5-10-8(14)11(7(6)13)3-1-2-4-12/h4-5H,1-3H2,(H,10,14)
InChIKeyMQARUUYZXUIMGA-UHFFFAOYSA-N
XLogP-0.35
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.17
LogP ≤ 5-0.35
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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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal?
The IUPAC name of 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal (CID 90160737) is 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal.
What is the SMILES notation for 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal?
The canonical SMILES for 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal is O=CCCCn1c(=O)[nH]cc(F)c1=O.
What is the InChIKey of 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal?
The InChIKey is MQARUUYZXUIMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O3/c9-6-5-10-8(14)11(7(6)13)3-1-2-4-12/h4-5H,1-3H2,(H,10,14).
What are the key properties of 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal?
4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal has a molecular weight of 200.17 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanal is sourced from PubChem (CID 90160737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).