5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine

C9H9BrN2O — CID 169247761

IUPAC5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine
SMILESC#C[C@@H](C)OCc1ncc(Br)cn1
InChIInChI=1S/C9H9BrN2O/c1-3-7(2)13-6-9-11-4-8(10)5-12-9/h1,4-5,7H,6H2,2H3/t7-/m1/s1
InChIKeyDEFGXBLLXQGZIA-SSDOTTSWSA-N
MW241.09 g/mol
LogP1.78
Rot. Bonds3

About 5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine

5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine (PubChem CID 169247761) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is 5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine
PubChem CID169247761
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC Name5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine
SMILESC#C[C@@H](C)OCc1ncc(Br)cn1
InChIInChI=1S/C9H9BrN2O/c1-3-7(2)13-6-9-11-4-8(10)5-12-9/h1,4-5,7H,6H2,2H3/t7-/m1/s1
InChIKeyDEFGXBLLXQGZIA-SSDOTTSWSA-N
XLogP1.78
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine?
The IUPAC name of 5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine (CID 169247761) is 5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine.
What is the SMILES notation for 5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine?
The canonical SMILES for 5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine is C#C[C@@H](C)OCc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine?
The InChIKey is DEFGXBLLXQGZIA-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H9BrN2O/c1-3-7(2)13-6-9-11-4-8(10)5-12-9/h1,4-5,7H,6H2,2H3/t7-/m1/s1.
What are the key properties of 5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine?
5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine has a molecular weight of 241.09 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine is sourced from PubChem (CID 169247761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).