2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile

C12H9BrN4O — CID 80864617

IUPAC2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile
SMILESN#CCc1ccc(Oc2nc(N)ncc2Br)cc1
InChIInChI=1S/C12H9BrN4O/c13-10-7-16-12(15)17-11(10)18-9-3-1-8(2-4-9)5-6-14/h1-4,7H,5H2,(H2,15,16,17)
InChIKeyOFDAMVXGPRWGMS-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.68
Rot. Bonds3

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

2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile (PubChem CID 80864617) has the molecular formula C12H9BrN4O and a molecular weight of 305.14 g/mol. Its IUPAC name is 2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile
PubChem CID80864617
Molecular FormulaC12H9BrN4O
Molecular Weight305.14 g/mol
Exact Mass304.00
IUPAC Name2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile
SMILESN#CCc1ccc(Oc2nc(N)ncc2Br)cc1
InChIInChI=1S/C12H9BrN4O/c13-10-7-16-12(15)17-11(10)18-9-3-1-8(2-4-9)5-6-14/h1-4,7H,5H2,(H2,15,16,17)
InChIKeyOFDAMVXGPRWGMS-UHFFFAOYSA-N
XLogP2.68
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile?
The IUPAC name of 2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile (CID 80864617) is 2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile?
The canonical SMILES for 2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile is N#CCc1ccc(Oc2nc(N)ncc2Br)cc1.
What is the InChIKey of 2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile?
The InChIKey is OFDAMVXGPRWGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O/c13-10-7-16-12(15)17-11(10)18-9-3-1-8(2-4-9)5-6-14/h1-4,7H,5H2,(H2,15,16,17).
What are the key properties of 2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile?
2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile has a molecular weight of 305.14 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile is sourced from PubChem (CID 80864617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).