5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile

C12H5BrN4O — CID 167329103

IUPAC5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile
SMILESN#Cc1cc(Br)c(O)c(-c2cnc(C#N)nc2)c1
InChIInChI=1S/C12H5BrN4O/c13-10-2-7(3-14)1-9(12(10)18)8-5-16-11(4-15)17-6-8/h1-2,5-6,18H
InChIKeyQAGPBZCIZANDNT-UHFFFAOYSA-N
MW301.10 g/mol
LogP2.36
Rot. Bonds1

About 5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile

5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile (PubChem CID 167329103) has the molecular formula C12H5BrN4O and a molecular weight of 301.10 g/mol. Its IUPAC name is 5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile
PubChem CID167329103
Molecular FormulaC12H5BrN4O
Molecular Weight301.10 g/mol
Exact Mass299.96
IUPAC Name5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile
SMILESN#Cc1cc(Br)c(O)c(-c2cnc(C#N)nc2)c1
InChIInChI=1S/C12H5BrN4O/c13-10-2-7(3-14)1-9(12(10)18)8-5-16-11(4-15)17-6-8/h1-2,5-6,18H
InChIKeyQAGPBZCIZANDNT-UHFFFAOYSA-N
XLogP2.36
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.10
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile 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 5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile?
The IUPAC name of 5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile (CID 167329103) is 5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile is N#Cc1cc(Br)c(O)c(-c2cnc(C#N)nc2)c1.
What is the InChIKey of 5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile?
The InChIKey is QAGPBZCIZANDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrN4O/c13-10-2-7(3-14)1-9(12(10)18)8-5-16-11(4-15)17-6-8/h1-2,5-6,18H.
What are the key properties of 5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile?
5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile has a molecular weight of 301.10 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-cyano-2-hydroxyphenyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 167329103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).