4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile

C12H9BrClN5 — CID 107810649

IUPAC4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile
SMILESCNc1ncc(Br)c(Nc2ccc(C#N)cc2Cl)n1
InChIInChI=1S/C12H9BrClN5/c1-16-12-17-6-8(13)11(19-12)18-10-3-2-7(5-15)4-9(10)14/h2-4,6H,1H3,(H2,16,17,18,19)
InChIKeyVEPLOQLVHWHTMS-UHFFFAOYSA-N
MW338.60 g/mol
LogP3.55
Rot. Bonds3

About 4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile

4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile (PubChem CID 107810649) has the molecular formula C12H9BrClN5 and a molecular weight of 338.60 g/mol. Its IUPAC name is 4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile
PubChem CID107810649
Molecular FormulaC12H9BrClN5
Molecular Weight338.60 g/mol
Exact Mass336.97
IUPAC Name4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile
SMILESCNc1ncc(Br)c(Nc2ccc(C#N)cc2Cl)n1
InChIInChI=1S/C12H9BrClN5/c1-16-12-17-6-8(13)11(19-12)18-10-3-2-7(5-15)4-9(10)14/h2-4,6H,1H3,(H2,16,17,18,19)
InChIKeyVEPLOQLVHWHTMS-UHFFFAOYSA-N
XLogP3.55
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107810601
5-bromo-4-N-(2,4-dichlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80759983
3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107795234
4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 114003619
5-bromo-4-N-(4-bromo-2,3-dichlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 107794856
3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760907
4-[(2-amino-5-bromopyrimidin-4-yl)amino]-3-bromobenzonitrile
CID 107795143
5-bromo-4-N-(4-chlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761431
3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 114003592
N-(2-chloro-4-cyanophenyl)-2-(methylamino)pyrimidine-5-sulfonamide
CID 107810157
4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 69489049
3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 114002302

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile?
The IUPAC name of 4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile (CID 107810649) is 4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile is CNc1ncc(Br)c(Nc2ccc(C#N)cc2Cl)n1.
What is the InChIKey of 4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile?
The InChIKey is VEPLOQLVHWHTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN5/c1-16-12-17-6-8(13)11(19-12)18-10-3-2-7(5-15)4-9(10)14/h2-4,6H,1H3,(H2,16,17,18,19).
What are the key properties of 4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile?
4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile has a molecular weight of 338.60 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 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]amino]-3-chlorobenzonitrile is sourced from PubChem (CID 107810649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).