3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile

C13H12BrN5 — CID 66340342

IUPAC3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)c1ncncc1Br
InChIInChI=1S/C13H12BrN5/c14-12-8-17-10-18-13(12)19(6-2-4-15)9-11-3-1-5-16-7-11/h1,3,5,7-8,10H,2,6,9H2
InChIKeyICWSZJKBUNEWRW-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.55
Rot. Bonds5

About 3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile

3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile (PubChem CID 66340342) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is 3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
PubChem CID66340342
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)c1ncncc1Br
InChIInChI=1S/C13H12BrN5/c14-12-8-17-10-18-13(12)19(6-2-4-15)9-11-3-1-5-16-7-11/h1,3,5,7-8,10H,2,6,9H2
InChIKeyICWSZJKBUNEWRW-UHFFFAOYSA-N
XLogP2.55
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-amino-5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 61227873
3-[(5-bromopyrimidin-4-yl)-(2-methylpropyl)amino]propanenitrile
CID 66340300
3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 80754888
3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 62338506
3-[(4-amino-1-methylpyrazol-3-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 103077826
3-[(6-hydrazinylpyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 80916650
3-[3-amino-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 43132705
3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 28946190
3-[(5,6-diamino-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 79822623
3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 114991577
3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid
CID 105062513
2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile
CID 63669035

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile (CID 66340342) is 3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile is N#CCCN(Cc1cccnc1)c1ncncc1Br.
What is the InChIKey of 3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The InChIKey is ICWSZJKBUNEWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c14-12-8-17-10-18-13(12)19(6-2-4-15)9-11-3-1-5-16-7-11/h1,3,5,7-8,10H,2,6,9H2.
What are the key properties of 3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile has a molecular weight of 318.18 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 66340342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).