4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile

C12H8BrFN4O — CID 80883103

IUPAC4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
SMILESCNc1ncc(Br)c(Oc2ccc(C#N)c(F)c2)n1
InChIInChI=1S/C12H8BrFN4O/c1-16-12-17-6-9(13)11(18-12)19-8-3-2-7(5-15)10(14)4-8/h2-4,6H,1H3,(H,16,17,18)
InChIKeyABTPBKPIIHDAOQ-UHFFFAOYSA-N
MW323.13 g/mol
LogP3.08
Rot. Bonds3

About 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile

4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile (PubChem CID 80883103) has the molecular formula C12H8BrFN4O and a molecular weight of 323.13 g/mol. Its IUPAC name is 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
PubChem CID80883103
Molecular FormulaC12H8BrFN4O
Molecular Weight323.13 g/mol
Exact Mass321.99
IUPAC Name4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
SMILESCNc1ncc(Br)c(Oc2ccc(C#N)c(F)c2)n1
InChIInChI=1S/C12H8BrFN4O/c1-16-12-17-6-9(13)11(18-12)19-8-3-2-7(5-15)10(14)4-8/h2-4,6H,1H3,(H,16,17,18)
InChIKeyABTPBKPIIHDAOQ-UHFFFAOYSA-N
XLogP3.08
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
CID 80883706
4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
CID 80881820
5-bromo-4-(6-bromonaphthalen-2-yl)oxy-N-methylpyrimidin-2-amine
CID 80865391
5-bromo-4-(4-bromo-2-fluorophenoxy)-N-methylpyrimidin-2-amine
CID 80881931
5-bromo-N-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidin-2-amine
CID 80873844
5-bromo-4-(2-fluoro-5-methylphenoxy)-N-methylpyrimidin-2-amine
CID 80877608
4-(6-amino-5-bromopyrimidin-4-yl)oxy-2-fluorobenzonitrile
CID 114073522
5-bromo-4-(3-fluoro-4-methylphenoxy)-N-propylpyrimidin-2-amine
CID 107171785
4-(3-chloro-4-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 80876211
2-[4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]oxyphenyl]acetonitrile
CID 80864152
2-fluoro-4-[2-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80883406
5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80880025

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile (CID 80883103) is 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile is CNc1ncc(Br)c(Oc2ccc(C#N)c(F)c2)n1.
What is the InChIKey of 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile?
The InChIKey is ABTPBKPIIHDAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN4O/c1-16-12-17-6-9(13)11(18-12)19-8-3-2-7(5-15)10(14)4-8/h2-4,6H,1H3,(H,16,17,18).
What are the key properties of 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile?
4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile has a molecular weight of 323.13 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 80883103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).