2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile

C16H16BrN3 — CID 116896585

IUPAC2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile
SMILESCc1cc(-c2ccccc2Br)nc(C(C#N)C(C)C)n1
InChIInChI=1S/C16H16BrN3/c1-10(2)13(9-18)16-19-11(3)8-15(20-16)12-6-4-5-7-14(12)17/h4-8,10,13H,1-3H3
InChIKeyYEYBZAJMWFZLQX-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.48
Rot. Bonds3

About 2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile

2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile (PubChem CID 116896585) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile
PubChem CID116896585
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile
SMILESCc1cc(-c2ccccc2Br)nc(C(C#N)C(C)C)n1
InChIInChI=1S/C16H16BrN3/c1-10(2)13(9-18)16-19-11(3)8-15(20-16)12-6-4-5-7-14(12)17/h4-8,10,13H,1-3H3
InChIKeyYEYBZAJMWFZLQX-UHFFFAOYSA-N
XLogP4.48
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile (CID 116896585) is 2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile is Cc1cc(-c2ccccc2Br)nc(C(C#N)C(C)C)n1.
What is the InChIKey of 2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile?
The InChIKey is YEYBZAJMWFZLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3/c1-10(2)13(9-18)16-19-11(3)8-15(20-16)12-6-4-5-7-14(12)17/h4-8,10,13H,1-3H3.
What are the key properties of 2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile?
2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile has a molecular weight of 330.23 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]-3-methylbutanenitrile is sourced from PubChem (CID 116896585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).