[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide

C9H14BrN3O3 — CID 90677959

IUPAC[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide
SMILESC[N+](C)(C)CC(=O)c1c[nH]c(=O)[nH]c1=O.[Br-]
InChIInChI=1S/C9H13N3O3.BrH/c1-12(2,3)5-7(13)6-4-10-9(15)11-8(6)14;/h4H,5H2,1-3H3,(H-,10,11,13,14,15);1H
InChIKeyXNCIQMSGMQYEFB-UHFFFAOYSA-N
MW292.13 g/mol
LogP-4.04
Rot. Bonds3

About [2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide

[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide (PubChem CID 90677959) has the molecular formula C9H14BrN3O3 and a molecular weight of 292.13 g/mol. Its IUPAC name is [2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide.

Molecular Properties

Compound Name[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide
PubChem CID90677959
Molecular FormulaC9H14BrN3O3
Molecular Weight292.13 g/mol
Exact Mass291.02
IUPAC Name[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide
SMILESC[N+](C)(C)CC(=O)c1c[nH]c(=O)[nH]c1=O.[Br-]
InChIInChI=1S/C9H13N3O3.BrH/c1-12(2,3)5-7(13)6-4-10-9(15)11-8(6)14;/h4H,5H2,1-3H3,(H-,10,11,13,14,15);1H
InChIKeyXNCIQMSGMQYEFB-UHFFFAOYSA-N
XLogP-4.04
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 5-4.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide?
The IUPAC name of [2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide (CID 90677959) is [2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide.
What is the SMILES notation for [2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide?
The canonical SMILES for [2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide is C[N+](C)(C)CC(=O)c1c[nH]c(=O)[nH]c1=O.[Br-].
What is the InChIKey of [2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide?
The InChIKey is XNCIQMSGMQYEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3.BrH/c1-12(2,3)5-7(13)6-4-10-9(15)11-8(6)14;/h4H,5H2,1-3H3,(H-,10,11,13,14,15);1H.
What are the key properties of [2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide?
[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide has a molecular weight of 292.13 g/mol, XLogP of -4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide is sourced from PubChem (CID 90677959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).