2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile

C12H10N4O — CID 79916294

IUPAC2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile
SMILESN#CCc1ccc(Oc2ncncc2N)cc1
InChIInChI=1S/C12H10N4O/c13-6-5-9-1-3-10(4-2-9)17-12-11(14)7-15-8-16-12/h1-4,7-8H,5,14H2
InChIKeyOFWITHBXULTCKU-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.92
Rot. Bonds3

About 2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile

2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile (PubChem CID 79916294) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile
PubChem CID79916294
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile
SMILESN#CCc1ccc(Oc2ncncc2N)cc1
InChIInChI=1S/C12H10N4O/c13-6-5-9-1-3-10(4-2-9)17-12-11(14)7-15-8-16-12/h1-4,7-8H,5,14H2
InChIKeyOFWITHBXULTCKU-UHFFFAOYSA-N
XLogP1.92
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile?
The IUPAC name of 2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile (CID 79916294) is 2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile?
The canonical SMILES for 2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile is N#CCc1ccc(Oc2ncncc2N)cc1.
What is the InChIKey of 2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile?
The InChIKey is OFWITHBXULTCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c13-6-5-9-1-3-10(4-2-9)17-12-11(14)7-15-8-16-12/h1-4,7-8H,5,14H2.
What are the key properties of 2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile?
2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile has a molecular weight of 226.24 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopyrimidin-4-yl)oxyphenyl]acetonitrile is sourced from PubChem (CID 79916294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).