2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile

C13H12N4O — CID 62749072

IUPAC2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCc2ccncn2)c1
InChIInChI=1S/C13H12N4O/c14-5-7-18-13-3-1-2-11(8-13)16-9-12-4-6-15-10-17-12/h1-4,6,8,10,16H,7,9H2
InChIKeyKOTJKXVGFZXCFS-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.99
Rot. Bonds5

About 2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile

2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile (PubChem CID 62749072) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile
PubChem CID62749072
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCc2ccncn2)c1
InChIInChI=1S/C13H12N4O/c14-5-7-18-13-3-1-2-11(8-13)16-9-12-4-6-15-10-17-12/h1-4,6,8,10,16H,7,9H2
InChIKeyKOTJKXVGFZXCFS-UHFFFAOYSA-N
XLogP1.99
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile
CID 54976517
2-[3-(1,3-thiazol-5-ylmethylamino)phenoxy]acetonitrile
CID 62760732
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile
CID 43721163
4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile
CID 60942993
2-[3-[(2,5-difluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721091
2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721156
2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
CID 43786086
2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile
CID 104881388
2-[3-[(5-methylfuran-2-yl)methylamino]phenoxy]acetonitrile
CID 43721153
2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile
CID 115380015
2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile
CID 43721151

Frequently Asked Questions

What is the IUPAC name of 2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile (CID 62749072) is 2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile is N#CCOc1cccc(NCc2ccncn2)c1.
What is the InChIKey of 2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile?
The InChIKey is KOTJKXVGFZXCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c14-5-7-18-13-3-1-2-11(8-13)16-9-12-4-6-15-10-17-12/h1-4,6,8,10,16H,7,9H2.
What are the key properties of 2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile?
2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile has a molecular weight of 240.27 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile is sourced from PubChem (CID 62749072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).