1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide

C11H16FN3O3 — CID 174579435

IUPAC1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide
SMILESCCCCCCn1c(C(N)=O)cc(=O)n(F)c1=O
InChIInChI=1S/C11H16FN3O3/c1-2-3-4-5-6-14-8(10(13)17)7-9(16)15(12)11(14)18/h7H,2-6H2,1H3,(H2,13,17)
InChIKeyYRYXLNJOJWJHJW-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.42
Rot. Bonds6

About 1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide

1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide (PubChem CID 174579435) has the molecular formula C11H16FN3O3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide
PubChem CID174579435
Molecular FormulaC11H16FN3O3
Molecular Weight257.26 g/mol
Exact Mass257.12
IUPAC Name1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide
SMILESCCCCCCn1c(C(N)=O)cc(=O)n(F)c1=O
InChIInChI=1S/C11H16FN3O3/c1-2-3-4-5-6-14-8(10(13)17)7-9(16)15(12)11(14)18/h7H,2-6H2,1H3,(H2,13,17)
InChIKeyYRYXLNJOJWJHJW-UHFFFAOYSA-N
XLogP0.42
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide?
The IUPAC name of 1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide (CID 174579435) is 1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide.
What is the SMILES notation for 1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide?
The canonical SMILES for 1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide is CCCCCCn1c(C(N)=O)cc(=O)n(F)c1=O.
What is the InChIKey of 1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide?
The InChIKey is YRYXLNJOJWJHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-14-8(10(13)17)7-9(16)15(12)11(14)18/h7H,2-6H2,1H3,(H2,13,17).
What are the key properties of 1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide?
1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide has a molecular weight of 257.26 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-hexyl-2,6-dioxopyrimidine-4-carboxamide is sourced from PubChem (CID 174579435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).