4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine

C8H11BrN2 — CID 58222510

IUPAC4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine
SMILESC=C1C=C(Br)N=C(C(C)C)N1
InChIInChI=1S/C8H11BrN2/c1-5(2)8-10-6(3)4-7(9)11-8/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyVSODOYVLDDJARM-UHFFFAOYSA-N
MW215.09 g/mol
LogP2.39
Rot. Bonds1

About 4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine

4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine (PubChem CID 58222510) has the molecular formula C8H11BrN2 and a molecular weight of 215.09 g/mol. Its IUPAC name is 4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine.

Molecular Properties

Compound Name4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine
PubChem CID58222510
Molecular FormulaC8H11BrN2
Molecular Weight215.09 g/mol
Exact Mass214.01
IUPAC Name4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine
SMILESC=C1C=C(Br)N=C(C(C)C)N1
InChIInChI=1S/C8H11BrN2/c1-5(2)8-10-6(3)4-7(9)11-8/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyVSODOYVLDDJARM-UHFFFAOYSA-N
XLogP2.39
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine?
The IUPAC name of 4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine (CID 58222510) is 4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine.
What is the SMILES notation for 4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine?
The canonical SMILES for 4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine is C=C1C=C(Br)N=C(C(C)C)N1.
What is the InChIKey of 4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine?
The InChIKey is VSODOYVLDDJARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2/c1-5(2)8-10-6(3)4-7(9)11-8/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of 4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine?
4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine has a molecular weight of 215.09 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methylidene-2-propan-2-yl-1H-pyrimidine is sourced from PubChem (CID 58222510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).