5-bromo-2-butan-2-yl-4-methylpyrimidine

C9H13BrN2 — CID 172992257

IUPAC5-bromo-2-butan-2-yl-4-methylpyrimidine
SMILESCCC(C)c1ncc(Br)c(C)n1
InChIInChI=1S/C9H13BrN2/c1-4-6(2)9-11-5-8(10)7(3)12-9/h5-6H,4H2,1-3H3
InChIKeyWUCWGSOVLLEVRS-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.06
Rot. Bonds2

About 5-bromo-2-butan-2-yl-4-methylpyrimidine

5-bromo-2-butan-2-yl-4-methylpyrimidine (PubChem CID 172992257) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 5-bromo-2-butan-2-yl-4-methylpyrimidine.

Molecular Properties

Compound Name5-bromo-2-butan-2-yl-4-methylpyrimidine
PubChem CID172992257
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name5-bromo-2-butan-2-yl-4-methylpyrimidine
SMILESCCC(C)c1ncc(Br)c(C)n1
InChIInChI=1S/C9H13BrN2/c1-4-6(2)9-11-5-8(10)7(3)12-9/h5-6H,4H2,1-3H3
InChIKeyWUCWGSOVLLEVRS-UHFFFAOYSA-N
XLogP3.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butan-2-yl-4-methylpyrimidine?
The IUPAC name of 5-bromo-2-butan-2-yl-4-methylpyrimidine (CID 172992257) is 5-bromo-2-butan-2-yl-4-methylpyrimidine.
What is the SMILES notation for 5-bromo-2-butan-2-yl-4-methylpyrimidine?
The canonical SMILES for 5-bromo-2-butan-2-yl-4-methylpyrimidine is CCC(C)c1ncc(Br)c(C)n1.
What is the InChIKey of 5-bromo-2-butan-2-yl-4-methylpyrimidine?
The InChIKey is WUCWGSOVLLEVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-4-6(2)9-11-5-8(10)7(3)12-9/h5-6H,4H2,1-3H3.
What are the key properties of 5-bromo-2-butan-2-yl-4-methylpyrimidine?
5-bromo-2-butan-2-yl-4-methylpyrimidine has a molecular weight of 229.12 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butan-2-yl-4-methylpyrimidine is sourced from PubChem (CID 172992257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).