2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile

C7H6BrN3 — CID 130644865

IUPAC2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile
SMILESCc1ncc(Br)c(CC#N)n1
InChIInChI=1S/C7H6BrN3/c1-5-10-4-6(8)7(11-5)2-3-9/h4H,2H2,1H3
InChIKeyJBFDHADWWYOFCL-UHFFFAOYSA-N
MW212.05 g/mol
LogP1.61
Rot. Bonds1

About 2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile

2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile (PubChem CID 130644865) has the molecular formula C7H6BrN3 and a molecular weight of 212.05 g/mol. Its IUPAC name is 2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile
PubChem CID130644865
Molecular FormulaC7H6BrN3
Molecular Weight212.05 g/mol
Exact Mass210.97
IUPAC Name2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile
SMILESCc1ncc(Br)c(CC#N)n1
InChIInChI=1S/C7H6BrN3/c1-5-10-4-6(8)7(11-5)2-3-9/h4H,2H2,1H3
InChIKeyJBFDHADWWYOFCL-UHFFFAOYSA-N
XLogP1.61
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile?
The IUPAC name of 2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile (CID 130644865) is 2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile?
The canonical SMILES for 2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile is Cc1ncc(Br)c(CC#N)n1.
What is the InChIKey of 2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile?
The InChIKey is JBFDHADWWYOFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3/c1-5-10-4-6(8)7(11-5)2-3-9/h4H,2H2,1H3.
What are the key properties of 2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile?
2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile has a molecular weight of 212.05 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylpyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 130644865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).