3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile

C13H12ClN5 — CID 62338506

IUPAC3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)c1ccnc(Cl)n1
InChIInChI=1S/C13H12ClN5/c14-13-17-7-4-12(18-13)19(8-2-5-15)10-11-3-1-6-16-9-11/h1,3-4,6-7,9H,2,8,10H2
InChIKeyPEWIVUASBNPEHS-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.45
Rot. Bonds5

About 3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile

3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile (PubChem CID 62338506) has the molecular formula C13H12ClN5 and a molecular weight of 273.73 g/mol. Its IUPAC name is 3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
PubChem CID62338506
Molecular FormulaC13H12ClN5
Molecular Weight273.73 g/mol
Exact Mass273.08
IUPAC Name3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)c1ccnc(Cl)n1
InChIInChI=1S/C13H12ClN5/c14-13-17-7-4-12(18-13)19(8-2-5-15)10-11-3-1-6-16-9-11/h1,3-4,6-7,9H,2,8,10H2
InChIKeyPEWIVUASBNPEHS-UHFFFAOYSA-N
XLogP2.45
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5,6-diamino-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 79822623
3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 80754888
3-[(6-hydrazinylpyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 80916650
4-chloro-2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80690891
3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 28946190
3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 66340342
3-[3-amino-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 43132705
3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 114991577
3-[(3-amino-5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 61227873
3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 62129965
3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid
CID 105062513
4-[[2-cyanoethyl(pyridin-3-ylmethyl)amino]methyl]pyridine-2-carbonitrile
CID 63885763

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile (CID 62338506) is 3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile is N#CCCN(Cc1cccnc1)c1ccnc(Cl)n1.
What is the InChIKey of 3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The InChIKey is PEWIVUASBNPEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5/c14-13-17-7-4-12(18-13)19(8-2-5-15)10-11-3-1-6-16-9-11/h1,3-4,6-7,9H,2,8,10H2.
What are the key properties of 3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile has a molecular weight of 273.73 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 62338506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).