2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile

C12H9BrN4 — CID 116862752

IUPAC2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile
SMILESCNc1cc(C#N)nc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C12H9BrN4/c1-15-11-6-10(7-14)16-12(17-11)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,15,16,17)
InChIKeySGBVPHBGAWFJDI-UHFFFAOYSA-N
MW289.14 g/mol
LogP2.82
Rot. Bonds2

About 2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile

2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile (PubChem CID 116862752) has the molecular formula C12H9BrN4 and a molecular weight of 289.14 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile
PubChem CID116862752
Molecular FormulaC12H9BrN4
Molecular Weight289.14 g/mol
Exact Mass288.00
IUPAC Name2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile
SMILESCNc1cc(C#N)nc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C12H9BrN4/c1-15-11-6-10(7-14)16-12(17-11)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,15,16,17)
InChIKeySGBVPHBGAWFJDI-UHFFFAOYSA-N
XLogP2.82
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile (CID 116862752) is 2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile is CNc1cc(C#N)nc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile?
The InChIKey is SGBVPHBGAWFJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4/c1-15-11-6-10(7-14)16-12(17-11)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,15,16,17).
What are the key properties of 2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile?
2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile has a molecular weight of 289.14 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-(methylamino)pyrimidine-4-carbonitrile is sourced from PubChem (CID 116862752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).