4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile

C12H8BrClN4 — CID 107800105

IUPAC4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1cc(Nc2cc(Br)ccc2C#N)nc(Cl)n1
InChIInChI=1S/C12H8BrClN4/c1-7-4-11(18-12(14)16-7)17-10-5-9(13)3-2-8(10)6-15/h2-5H,1H3,(H,16,17,18)
InChIKeyYTARPVNMIYCBND-UHFFFAOYSA-N
MW323.58 g/mol
LogP3.82
Rot. Bonds2

About 4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile

4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 107800105) has the molecular formula C12H8BrClN4 and a molecular weight of 323.58 g/mol. Its IUPAC name is 4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
PubChem CID107800105
Molecular FormulaC12H8BrClN4
Molecular Weight323.58 g/mol
Exact Mass321.96
IUPAC Name4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1cc(Nc2cc(Br)ccc2C#N)nc(Cl)n1
InChIInChI=1S/C12H8BrClN4/c1-7-4-11(18-12(14)16-7)17-10-5-9(13)3-2-8(10)6-15/h2-5H,1H3,(H,16,17,18)
InChIKeyYTARPVNMIYCBND-UHFFFAOYSA-N
XLogP3.82
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107801787
4-bromo-2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 107800091
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107800073
4-bromo-2-[(5-bromo-6-methyl-2-pyridinyl)amino]benzonitrile
CID 114047759
4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 107801773
3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
CID 107809621
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-bromobenzonitrile
CID 107801715
4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile
CID 107801777
2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 114002705
4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107801716
N-(2-bromo-5-methylphenyl)-2-chloro-6-methylpyrimidin-4-amine
CID 82766798
2-[(6-amino-2-pyridinyl)amino]-4-bromobenzonitrile
CID 114002797

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile (CID 107800105) is 4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile is Cc1cc(Nc2cc(Br)ccc2C#N)nc(Cl)n1.
What is the InChIKey of 4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is YTARPVNMIYCBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN4/c1-7-4-11(18-12(14)16-7)17-10-5-9(13)3-2-8(10)6-15/h2-5H,1H3,(H,16,17,18).
What are the key properties of 4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile?
4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 323.58 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 107800105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).