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

C12H10BrN5 — CID 80821946

IUPAC2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2nc(N)ncc2Br)cc1
InChIInChI=1S/C12H10BrN5/c13-10-7-16-12(15)18-11(10)17-9-3-1-8(2-4-9)5-6-14/h1-4,7H,5H2,(H3,15,16,17,18)
InChIKeyXVUXXJHQVQCKLQ-UHFFFAOYSA-N
MW304.15 g/mol
LogP2.63
Rot. Bonds3

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

2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile (PubChem CID 80821946) has the molecular formula C12H10BrN5 and a molecular weight of 304.15 g/mol. Its IUPAC name is 2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile
PubChem CID80821946
Molecular FormulaC12H10BrN5
Molecular Weight304.15 g/mol
Exact Mass303.01
IUPAC Name2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2nc(N)ncc2Br)cc1
InChIInChI=1S/C12H10BrN5/c13-10-7-16-12(15)18-11(10)17-9-3-1-8(2-4-9)5-6-14/h1-4,7H,5H2,(H3,15,16,17,18)
InChIKeyXVUXXJHQVQCKLQ-UHFFFAOYSA-N
XLogP2.63
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile (CID 80821946) is 2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile is N#CCc1ccc(Nc2nc(N)ncc2Br)cc1.
What is the InChIKey of 2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile?
The InChIKey is XVUXXJHQVQCKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5/c13-10-7-16-12(15)18-11(10)17-9-3-1-8(2-4-9)5-6-14/h1-4,7H,5H2,(H3,15,16,17,18).
What are the key properties of 2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile?
2-[4-[(2-amino-5-bromopyrimidin-4-yl)amino]phenyl]acetonitrile has a molecular weight of 304.15 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 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)amino]phenyl]acetonitrile is sourced from PubChem (CID 80821946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).