3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile

C13H10BrN3 — CID 116901088

IUPAC3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile
SMILESN#CCCc1nccc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C13H10BrN3/c14-11-5-3-10(4-6-11)12-7-9-16-13(17-12)2-1-8-15/h3-7,9H,1-2H2
InChIKeyLJUBWEIGDQFBBN-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.36
Rot. Bonds3

About 3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile

3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile (PubChem CID 116901088) has the molecular formula C13H10BrN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile
PubChem CID116901088
Molecular FormulaC13H10BrN3
Molecular Weight288.15 g/mol
Exact Mass287.01
IUPAC Name3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile
SMILESN#CCCc1nccc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C13H10BrN3/c14-11-5-3-10(4-6-11)12-7-9-16-13(17-12)2-1-8-15/h3-7,9H,1-2H2
InChIKeyLJUBWEIGDQFBBN-UHFFFAOYSA-N
XLogP3.36
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-fluorophenyl)pyrimidin-2-yl]propanenitrile
CID 116901086
3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile
CID 116901089
2-[4-(4-bromophenyl)pyrimidin-2-yl]ethanol
CID 116899542
3-[4-(2,3-dihydro-1H-inden-5-yl)pyrimidin-2-yl]propanenitrile
CID 116901099
3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile
CID 116901153
2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900942
3-[4-(4-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropan-1-amine
CID 116898418
2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900943
3-pyrimidin-2-ylpropanenitrile
CID 116998348
2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile
CID 116901038
2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900946
2-(2-chloroethyl)-4-phenylpyrimidine
CID 116899322

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile?
The IUPAC name of 3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile (CID 116901088) is 3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile is N#CCCc1nccc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile?
The InChIKey is LJUBWEIGDQFBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3/c14-11-5-3-10(4-6-11)12-7-9-16-13(17-12)2-1-8-15/h3-7,9H,1-2H2.
What are the key properties of 3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile?
3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile has a molecular weight of 288.15 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile is sourced from PubChem (CID 116901088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).