5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile

C14H12BrClN4 — CID 82703603

IUPAC5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
SMILESCC(C)c1c(Cl)ncnc1Nc1ccc(Br)cc1C#N
InChIInChI=1S/C14H12BrClN4/c1-8(2)12-13(16)18-7-19-14(12)20-11-4-3-10(15)5-9(11)6-17/h3-5,7-8H,1-2H3,(H,18,19,20)
InChIKeyAFRVTXWKSMKMRY-UHFFFAOYSA-N
MW351.64 g/mol
LogP4.63
Rot. Bonds3

About 5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile

5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 82703603) has the molecular formula C14H12BrClN4 and a molecular weight of 351.64 g/mol. Its IUPAC name is 5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
PubChem CID82703603
Molecular FormulaC14H12BrClN4
Molecular Weight351.64 g/mol
Exact Mass349.99
IUPAC Name5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
SMILESCC(C)c1c(Cl)ncnc1Nc1ccc(Br)cc1C#N
InChIInChI=1S/C14H12BrClN4/c1-8(2)12-13(16)18-7-19-14(12)20-11-4-3-10(15)5-9(11)6-17/h3-5,7-8H,1-2H3,(H,18,19,20)
InChIKeyAFRVTXWKSMKMRY-UHFFFAOYSA-N
XLogP4.63
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.64
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile
CID 82713314
5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 82713129
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
5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 82698298
2-[(3-amino-5-methyl-2-pyridinyl)amino]-5-bromobenzonitrile
CID 82702734
4-N-(2,4-dibromophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80800982
6-chloro-N-(2-chloro-5-fluorophenyl)-5-propan-2-ylpyrimidin-4-amine
CID 107530503
6-chloro-N-(2,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-amine
CID 63734235
5-bromo-2-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile
CID 102759368
4-N-(4-bromo-2-methylphenyl)-6-N-ethyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80748618
4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile
CID 107800093

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile (CID 82703603) is 5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile is CC(C)c1c(Cl)ncnc1Nc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is AFRVTXWKSMKMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN4/c1-8(2)12-13(16)18-7-19-14(12)20-11-4-3-10(15)5-9(11)6-17/h3-5,7-8H,1-2H3,(H,18,19,20).
What are the key properties of 5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 351.64 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 82703603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).