3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile

C13H14N6 — CID 80754888

IUPAC3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)c1cc(N)ncn1
InChIInChI=1S/C13H14N6/c14-4-2-6-19(9-11-3-1-5-16-8-11)13-7-12(15)17-10-18-13/h1,3,5,7-8,10H,2,6,9H2,(H2,15,17,18)
InChIKeyKVCNJZFWLLXCGN-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.37
Rot. Bonds5

About 3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile

3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile (PubChem CID 80754888) has the molecular formula C13H14N6 and a molecular weight of 254.30 g/mol. Its IUPAC name is 3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
PubChem CID80754888
Molecular FormulaC13H14N6
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)c1cc(N)ncn1
InChIInChI=1S/C13H14N6/c14-4-2-6-19(9-11-3-1-5-16-8-11)13-7-12(15)17-10-18-13/h1,3,5,7-8,10H,2,6,9H2,(H2,15,17,18)
InChIKeyKVCNJZFWLLXCGN-UHFFFAOYSA-N
XLogP1.37
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(6-hydrazinylpyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 80916650
3-[(5,6-diamino-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 79822623
3-[3-amino-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 43132705
3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 62338506
3-[(3-amino-5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 61227873
3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 66340342
3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 114991577
3-[(4-amino-1-methylpyrazol-3-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 103077826
3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 28946190
N'-(6-propan-2-ylpyrimidin-4-yl)-N'-(pyridin-3-ylmethyl)propane-1,3-diamine
CID 61240350
2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile
CID 63669035
3-[[5-(ethylamino)-3-pyridinyl]-(pyridin-3-ylmethyl)amino]propanenitrile
CID 104532059

Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile (CID 80754888) is 3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile is N#CCCN(Cc1cccnc1)c1cc(N)ncn1.
What is the InChIKey of 3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The InChIKey is KVCNJZFWLLXCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6/c14-4-2-6-19(9-11-3-1-5-16-8-11)13-7-12(15)17-10-18-13/h1,3,5,7-8,10H,2,6,9H2,(H2,15,17,18).
What are the key properties of 3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile has a molecular weight of 254.30 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 80754888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).