lithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate

C9H12BrLiN2O2 — CID 23700094

IUPAClithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate
SMILESCCC(C)n1c([O-])nc(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,11,14);/q;+1/p-1
InChIKeyBJLAKIGBVNZDDN-UHFFFAOYSA-M
MW267.05 g/mol
LogP-1.64
Rot. Bonds2

About lithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate

lithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate (PubChem CID 23700094) has the molecular formula C9H12BrLiN2O2 and a molecular weight of 267.05 g/mol. Its IUPAC name is lithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate.

Molecular Properties

Compound Namelithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate
PubChem CID23700094
Molecular FormulaC9H12BrLiN2O2
Molecular Weight267.05 g/mol
Exact Mass266.02
IUPAC Namelithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate
SMILESCCC(C)n1c([O-])nc(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,11,14);/q;+1/p-1
InChIKeyBJLAKIGBVNZDDN-UHFFFAOYSA-M
XLogP-1.64
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.05
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate?
The IUPAC name of lithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate (CID 23700094) is lithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate.
What is the SMILES notation for lithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate?
The canonical SMILES for lithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate is CCC(C)n1c([O-])nc(C)c(Br)c1=O.[Li+].
What is the InChIKey of lithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate?
The InChIKey is BJLAKIGBVNZDDN-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,11,14);/q;+1/p-1.
What are the key properties of lithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate?
lithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate has a molecular weight of 267.05 g/mol, XLogP of -1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-bromo-1-butan-2-yl-4-methyl-6-oxopyrimidin-2-olate is sourced from PubChem (CID 23700094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).