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

C18H20FN3O4 — CID 71655043

IUPAC3-benzoyl-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C18H20FN3O4/c1-2-3-4-8-11-20-17(25)21-12-14(19)16(24)22(18(21)26)15(23)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,20,25)
InChIKeyDFKUCUBLDFSSQJ-UHFFFAOYSA-N
MW361.37 g/mol
LogP1.98
Rot. Bonds6

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

3-benzoyl-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide (PubChem CID 71655043) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-benzoyl-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide.

Molecular Properties

Compound Name3-benzoyl-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
PubChem CID71655043
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name3-benzoyl-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C18H20FN3O4/c1-2-3-4-8-11-20-17(25)21-12-14(19)16(24)22(18(21)26)15(23)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,20,25)
InChIKeyDFKUCUBLDFSSQJ-UHFFFAOYSA-N
XLogP1.98
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzoyl-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide?
The IUPAC name of 3-benzoyl-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide (CID 71655043) is 3-benzoyl-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide.
What is the SMILES notation for 3-benzoyl-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide?
The canonical SMILES for 3-benzoyl-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide is CCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-benzoyl-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide?
The InChIKey is DFKUCUBLDFSSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-2-3-4-8-11-20-17(25)21-12-14(19)16(24)22(18(21)26)15(23)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,20,25).
What are the key properties of 3-benzoyl-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide?
3-benzoyl-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide has a molecular weight of 361.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide is sourced from PubChem (CID 71655043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).