4-bromo-2-tert-butyl-5-methylpyrimidine

C9H13BrN2 — CID 153298631

IUPAC4-bromo-2-tert-butyl-5-methylpyrimidine
SMILESCc1cnc(C(C)(C)C)nc1Br
InChIInChI=1S/C9H13BrN2/c1-6-5-11-8(9(2,3)4)12-7(6)10/h5H,1-4H3
InChIKeyLPYOFCKDFLSCAG-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.85
Rot. Bonds

About 4-bromo-2-tert-butyl-5-methylpyrimidine

4-bromo-2-tert-butyl-5-methylpyrimidine (PubChem CID 153298631) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 4-bromo-2-tert-butyl-5-methylpyrimidine.

Molecular Properties

Compound Name4-bromo-2-tert-butyl-5-methylpyrimidine
PubChem CID153298631
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name4-bromo-2-tert-butyl-5-methylpyrimidine
SMILESCc1cnc(C(C)(C)C)nc1Br
InChIInChI=1S/C9H13BrN2/c1-6-5-11-8(9(2,3)4)12-7(6)10/h5H,1-4H3
InChIKeyLPYOFCKDFLSCAG-UHFFFAOYSA-N
XLogP2.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-tert-butyl-5-methylpyrimidine?
The IUPAC name of 4-bromo-2-tert-butyl-5-methylpyrimidine (CID 153298631) is 4-bromo-2-tert-butyl-5-methylpyrimidine.
What is the SMILES notation for 4-bromo-2-tert-butyl-5-methylpyrimidine?
The canonical SMILES for 4-bromo-2-tert-butyl-5-methylpyrimidine is Cc1cnc(C(C)(C)C)nc1Br.
What is the InChIKey of 4-bromo-2-tert-butyl-5-methylpyrimidine?
The InChIKey is LPYOFCKDFLSCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-6-5-11-8(9(2,3)4)12-7(6)10/h5H,1-4H3.
What are the key properties of 4-bromo-2-tert-butyl-5-methylpyrimidine?
4-bromo-2-tert-butyl-5-methylpyrimidine has a molecular weight of 229.12 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-tert-butyl-5-methylpyrimidine is sourced from PubChem (CID 153298631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).