4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile

C14H14N4 — CID 62758592

IUPAC4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile
SMILESCC(NCc1cncnc1)c1ccc(C#N)cc1
InChIInChI=1S/C14H14N4/c1-11(14-4-2-12(6-15)3-5-14)18-9-13-7-16-10-17-8-13/h2-5,7-8,10-11,18H,9H2,1H3
InChIKeyMXLFVJRHSUZEIM-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.20
Rot. Bonds4

About 4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile

4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile (PubChem CID 62758592) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile
PubChem CID62758592
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile
SMILESCC(NCc1cncnc1)c1ccc(C#N)cc1
InChIInChI=1S/C14H14N4/c1-11(14-4-2-12(6-15)3-5-14)18-9-13-7-16-10-17-8-13/h2-5,7-8,10-11,18H,9H2,1H3
InChIKeyMXLFVJRHSUZEIM-UHFFFAOYSA-N
XLogP2.20
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile
CID 54897525
1-pyridin-4-yl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 62759133
(1S)-1-phenyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 78950279
4-[1-[[4-(hydroxymethyl)phenyl]methylamino]ethyl]benzonitrile
CID 110009797
4-[1-(1H-imidazol-5-ylmethylamino)ethyl]benzonitrile
CID 62762285
4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile
CID 119114921
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850
4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile
CID 43123252
4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]benzonitrile
CID 43692433
4-[1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]benzonitrile
CID 55025430
4-[1-(5-methylhexylamino)ethyl]benzonitrile
CID 79040522
4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile
CID 95586172

Frequently Asked Questions

What is the IUPAC name of 4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile (CID 62758592) is 4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile is CC(NCc1cncnc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile?
The InChIKey is MXLFVJRHSUZEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c1-11(14-4-2-12(6-15)3-5-14)18-9-13-7-16-10-17-8-13/h2-5,7-8,10-11,18H,9H2,1H3.
What are the key properties of 4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile?
4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile has a molecular weight of 238.29 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile is sourced from PubChem (CID 62758592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).