[1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate

C13H19N3O5 — CID 162654698

IUPAC[1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate
SMILESCCCCCCNC(=O)n1cc(OC(C)=O)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O5/c1-3-4-5-6-7-14-12(19)16-8-10(21-9(2)17)11(18)15-13(16)20/h8H,3-7H2,1-2H3,(H,14,19)(H,15,18,20)
InChIKeyVQLOTZYIDCPZLI-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.60
Rot. Bonds6

About [1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate

[1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate (PubChem CID 162654698) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is [1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate
PubChem CID162654698
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name[1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate
SMILESCCCCCCNC(=O)n1cc(OC(C)=O)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O5/c1-3-4-5-6-7-14-12(19)16-8-10(21-9(2)17)11(18)15-13(16)20/h8H,3-7H2,1-2H3,(H,14,19)(H,15,18,20)
InChIKeyVQLOTZYIDCPZLI-UHFFFAOYSA-N
XLogP0.60
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,4-dioxo-1-(7-phenylheptylcarbamoyl)pyrimidin-5-yl] acetate
CID 162666025
5-[benzyl(methyl)amino]-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
CID 71654887
ethyl acetate;5-fluoro-2,4-dioxo-N-propylpyrimidine-1-carboxamide
CID 175007671
5-fluoro-2,4-dioxo-N-(5,5,6,6,6-pentadeuteriohexyl)pyrimidine-1-carboxamide
CID 53380026
3-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-pentylpropanamide
CID 11277154
[2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate
CID 14096949
[2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate
CID 139641573
[2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate
CID 139641581
N-hexyl-3-oxo-1H-pyrazole-2-carboxamide
CID 134846786
N-butyl-1-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 25185739
N-hexyl-2,4,6-trihydroxybenzamide
CID 14837586
N-butyl-6-hydroxy-2,4-dioxo-1-propylpyrimidine-5-carboxamide
CID 66522821

Frequently Asked Questions

What is the IUPAC name of [1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate?
The IUPAC name of [1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate (CID 162654698) is [1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate.
What is the SMILES notation for [1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate?
The canonical SMILES for [1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate is CCCCCCNC(=O)n1cc(OC(C)=O)c(=O)[nH]c1=O.
What is the InChIKey of [1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate?
The InChIKey is VQLOTZYIDCPZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-3-4-5-6-7-14-12(19)16-8-10(21-9(2)17)11(18)15-13(16)20/h8H,3-7H2,1-2H3,(H,14,19)(H,15,18,20).
What are the key properties of [1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate?
[1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate has a molecular weight of 297.31 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hexylcarbamoyl)-2,4-dioxopyrimidin-5-yl] acetate is sourced from PubChem (CID 162654698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).