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

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Related Compounds

5-bromo-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 80762038
2-[4-(2-amino-5-bromopyrimidin-4-yl)oxyphenyl]acetonitrile
CID 80864617
2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile
CID 62303544
2-[4-(4-aminoanilino)phenyl]acetonitrile
CID 62302194
5-bromo-4-N-thiophen-3-ylpyrimidine-2,4-diamine
CID 80850623
2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile
CID 80908431
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile
CID 82817545
4-[(2-amino-5-bromopyrimidin-4-yl)amino]-3-bromobenzonitrile
CID 107795143
2-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]phenyl]acetonitrile
CID 115320701
5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 80797339
2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile
CID 64589511

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).