3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-carboxamide

C11H16FN3O3 — CID 174579434

IUPAC3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCCCCCCn1cc(C(N)=O)c(=O)n(F)c1=O
InChIInChI=1S/C11H16FN3O3/c1-2-3-4-5-6-14-7-8(9(13)16)10(17)15(12)11(14)18/h7H,2-6H2,1H3,(H2,13,16)
InChIKeyKXZDALQUJAPFAP-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.42
Rot. Bonds6

About 3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-carboxamide

3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 174579434) has the molecular formula C11H16FN3O3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-carboxamide
PubChem CID174579434
Molecular FormulaC11H16FN3O3
Molecular Weight257.26 g/mol
Exact Mass257.12
IUPAC Name3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCCCCCCn1cc(C(N)=O)c(=O)n(F)c1=O
InChIInChI=1S/C11H16FN3O3/c1-2-3-4-5-6-14-7-8(9(13)16)10(17)15(12)11(14)18/h7H,2-6H2,1H3,(H2,13,16)
InChIKeyKXZDALQUJAPFAP-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 3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of 3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-carboxamide (CID 174579434) is 3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for 3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for 3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-carboxamide is CCCCCCn1cc(C(N)=O)c(=O)n(F)c1=O.
What is the InChIKey of 3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is KXZDALQUJAPFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-14-7-8(9(13)16)10(17)15(12)11(14)18/h7H,2-6H2,1H3,(H2,13,16).
What are the key properties of 3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-carboxamide?
3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-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 3-fluoro-1-hexyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 174579434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).