5-bromo-2-methylpyrimidine-4-carbonitrile

C6H4BrN3 — CID 131886075

IUPAC5-bromo-2-methylpyrimidine-4-carbonitrile
SMILESCc1ncc(Br)c(C#N)n1
InChIInChI=1S/C6H4BrN3/c1-4-9-3-5(7)6(2-8)10-4/h3H,1H3
InChIKeyJPMZJRTVTXCRPH-UHFFFAOYSA-N
MW198.02 g/mol
LogP1.42
Rot. Bonds

About 5-bromo-2-methylpyrimidine-4-carbonitrile

5-bromo-2-methylpyrimidine-4-carbonitrile (PubChem CID 131886075) has the molecular formula C6H4BrN3 and a molecular weight of 198.02 g/mol. Its IUPAC name is 5-bromo-2-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name5-bromo-2-methylpyrimidine-4-carbonitrile
PubChem CID131886075
Molecular FormulaC6H4BrN3
Molecular Weight198.02 g/mol
Exact Mass196.96
IUPAC Name5-bromo-2-methylpyrimidine-4-carbonitrile
SMILESCc1ncc(Br)c(C#N)n1
InChIInChI=1S/C6H4BrN3/c1-4-9-3-5(7)6(2-8)10-4/h3H,1H3
InChIKeyJPMZJRTVTXCRPH-UHFFFAOYSA-N
XLogP1.42
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.02
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylpyrimidine-4-carbonitrile?
The IUPAC name of 5-bromo-2-methylpyrimidine-4-carbonitrile (CID 131886075) is 5-bromo-2-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 5-bromo-2-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 5-bromo-2-methylpyrimidine-4-carbonitrile is Cc1ncc(Br)c(C#N)n1.
What is the InChIKey of 5-bromo-2-methylpyrimidine-4-carbonitrile?
The InChIKey is JPMZJRTVTXCRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN3/c1-4-9-3-5(7)6(2-8)10-4/h3H,1H3.
What are the key properties of 5-bromo-2-methylpyrimidine-4-carbonitrile?
5-bromo-2-methylpyrimidine-4-carbonitrile has a molecular weight of 198.02 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 131886075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).