2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile

C14H14BrN5 — CID 82713314

IUPAC2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile
SMILESCC(C)c1c(N)ncnc1Nc1ccc(Br)cc1C#N
InChIInChI=1S/C14H14BrN5/c1-8(2)12-13(17)18-7-19-14(12)20-11-4-3-10(15)5-9(11)6-16/h3-5,7-8H,1-2H3,(H3,17,18,19,20)
InChIKeyZFXWBCJXKIRBCK-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.56
Rot. Bonds3

About 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile

2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile (PubChem CID 82713314) has the molecular formula C14H14BrN5 and a molecular weight of 332.21 g/mol. Its IUPAC name is 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile
PubChem CID82713314
Molecular FormulaC14H14BrN5
Molecular Weight332.21 g/mol
Exact Mass331.04
IUPAC Name2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile
SMILESCC(C)c1c(N)ncnc1Nc1ccc(Br)cc1C#N
InChIInChI=1S/C14H14BrN5/c1-8(2)12-13(17)18-7-19-14(12)20-11-4-3-10(15)5-9(11)6-16/h3-5,7-8H,1-2H3,(H3,17,18,19,20)
InChIKeyZFXWBCJXKIRBCK-UHFFFAOYSA-N
XLogP3.56
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 82703603
4-N-(5-bromo-2-chlorophenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80825284
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80841839
2-[(3-amino-5-methyl-2-pyridinyl)amino]-5-bromobenzonitrile
CID 82702734
5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 82713129
5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 82698298
4-N-(4-bromo-2,6-dimethylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80847487
N-(4-bromo-2-methylphenyl)-6-hydrazinyl-5-propan-2-ylpyrimidin-4-amine
CID 80921013
4-N-(3-bromo-5-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 107580991
4-N-(2,4-dibromophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80800982
4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 107604821
3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 107795538

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile?
The IUPAC name of 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile (CID 82713314) is 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile.
What is the SMILES notation for 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile?
The canonical SMILES for 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile is CC(C)c1c(N)ncnc1Nc1ccc(Br)cc1C#N.
What is the InChIKey of 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile?
The InChIKey is ZFXWBCJXKIRBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5/c1-8(2)12-13(17)18-7-19-14(12)20-11-4-3-10(15)5-9(11)6-16/h3-5,7-8H,1-2H3,(H3,17,18,19,20).
What are the key properties of 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile?
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile has a molecular weight of 332.21 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile is sourced from PubChem (CID 82713314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).