5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide

C11H16BrN3O3 — CID 71654962

IUPAC5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCNC(=O)n1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C11H16BrN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
InChIKeyDNJPRWUWXCQZFI-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.44
Rot. Bonds5

About 5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide

5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide (PubChem CID 71654962) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is 5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
PubChem CID71654962
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCNC(=O)n1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C11H16BrN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
InChIKeyDNJPRWUWXCQZFI-UHFFFAOYSA-N
XLogP1.44
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide?
The IUPAC name of 5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide (CID 71654962) is 5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide.
What is the SMILES notation for 5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide?
The canonical SMILES for 5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide is CCCCCCNC(=O)n1cc(Br)c(=O)[nH]c1=O.
What is the InChIKey of 5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide?
The InChIKey is DNJPRWUWXCQZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18).
What are the key properties of 5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide?
5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide has a molecular weight of 318.17 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-hexyl-2,4-dioxopyrimidine-1-carboxamide is sourced from PubChem (CID 71654962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).