3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile

C14H14BrN5 — CID 107795355

IUPAC3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCCNc1ncnc(Nc2ccc(C#N)cc2Br)c1C
InChIInChI=1S/C14H14BrN5/c1-3-17-13-9(2)14(19-8-18-13)20-12-5-4-10(7-16)6-11(12)15/h4-6,8H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyCZBZPWVYRQYWBJ-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.59
Rot. Bonds4

About 3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile

3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 107795355) has the molecular formula C14H14BrN5 and a molecular weight of 332.21 g/mol. Its IUPAC name is 3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID107795355
Molecular FormulaC14H14BrN5
Molecular Weight332.21 g/mol
Exact Mass331.04
IUPAC Name3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCCNc1ncnc(Nc2ccc(C#N)cc2Br)c1C
InChIInChI=1S/C14H14BrN5/c1-3-17-13-9(2)14(19-8-18-13)20-12-5-4-10(7-16)6-11(12)15/h4-6,8H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyCZBZPWVYRQYWBJ-UHFFFAOYSA-N
XLogP3.59
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile
CID 107795168
3-bromo-4-[[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]amino]benzonitrile
CID 107795200
3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 107795538
3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile
CID 80826065
6-N-ethyl-4-N-(4-fluoro-2-methylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80761579
4-N-(2,5-dimethylphenyl)-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80763023
4-[(3-amino-5-bromo-2-pyridinyl)amino]-3-bromobenzonitrile
CID 107787260
3-bromo-4-(propylamino)benzonitrile
CID 43722910
6-N-ethyl-4-N-(4-methoxy-2-methylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80825171
3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107795234
3-bromo-4-[(6-methyl-3-pyridinyl)amino]benzonitrile
CID 82798416
3-bromo-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
CID 82797410

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile (CID 107795355) is 3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile is CCNc1ncnc(Nc2ccc(C#N)cc2Br)c1C.
What is the InChIKey of 3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is CZBZPWVYRQYWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5/c1-3-17-13-9(2)14(19-8-18-13)20-12-5-4-10(7-16)6-11(12)15/h4-6,8H,3H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile?
3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 332.21 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 107795355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).