lithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione

C9H12BrLiN2O2 — CID 18772494

IUPAClithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione
SMILESCCC(C)n1c(=O)[n-]c(C)c(Br)c1=O.[Li+]
InChIInChI=1S/C9H13BrN2O2.Li/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14;/h5H,4H2,1-3H3,(H,11,13,14);/q;+1/p-1
InChIKeyVIMSQXDDXJYTLW-UHFFFAOYSA-M
MW267.05 g/mol
LogP-1.79
Rot. Bonds2

About lithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione

lithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione (PubChem CID 18772494) has the molecular formula C9H12BrLiN2O2 and a molecular weight of 267.05 g/mol. Its IUPAC name is lithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione.

Molecular Properties

Compound Namelithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione
PubChem CID18772494
Molecular FormulaC9H12BrLiN2O2
Molecular Weight267.05 g/mol
Exact Mass266.02
IUPAC Namelithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione
SMILESCCC(C)n1c(=O)[n-]c(C)c(Br)c1=O.[Li+]
InChIInChI=1S/C9H13BrN2O2.Li/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14;/h5H,4H2,1-3H3,(H,11,13,14);/q;+1/p-1
InChIKeyVIMSQXDDXJYTLW-UHFFFAOYSA-M
XLogP-1.79
TPSA53.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.05
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of lithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione?
The IUPAC name of lithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione (CID 18772494) is lithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione.
What is the SMILES notation for lithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione?
The canonical SMILES for lithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione is CCC(C)n1c(=O)[n-]c(C)c(Br)c1=O.[Li+].
What is the InChIKey of lithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione?
The InChIKey is VIMSQXDDXJYTLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13BrN2O2.Li/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14;/h5H,4H2,1-3H3,(H,11,13,14);/q;+1/p-1.
What are the key properties of lithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione?
lithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione has a molecular weight of 267.05 g/mol, XLogP of -1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-bromo-3-butan-2-yl-6-methylpyrimidin-1-ide-2,4-dione is sourced from PubChem (CID 18772494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).