4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile

C15H14BrN5 — CID 107801716

IUPAC4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCNc1cc(Nc2cc(Br)ccc2C#N)nc(C2CC2)n1
InChIInChI=1S/C15H14BrN5/c1-18-13-7-14(21-15(20-13)9-2-3-9)19-12-6-11(16)5-4-10(12)8-17/h4-7,9H,2-3H2,1H3,(H2,18,19,20,21)
InChIKeyVLXDIIUCNNSLFQ-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.77
Rot. Bonds4

About 4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile

4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 107801716) has the molecular formula C15H14BrN5 and a molecular weight of 344.22 g/mol. Its IUPAC name is 4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID107801716
Molecular FormulaC15H14BrN5
Molecular Weight344.22 g/mol
Exact Mass343.04
IUPAC Name4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCNc1cc(Nc2cc(Br)ccc2C#N)nc(C2CC2)n1
InChIInChI=1S/C15H14BrN5/c1-18-13-7-14(21-15(20-13)9-2-3-9)19-12-6-11(16)5-4-10(12)8-17/h4-7,9H,2-3H2,1H3,(H2,18,19,20,21)
InChIKeyVLXDIIUCNNSLFQ-UHFFFAOYSA-N
XLogP3.77
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile
CID 107801750
2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
CID 80960789
4-bromo-2-(methylamino)benzonitrile
CID 24903089
4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 107801773
4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
CID 107800105
2-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107801787
4-bromo-2-[(5-bromo-6-methyl-2-pyridinyl)amino]benzonitrile
CID 114047759
4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile
CID 107801777
4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
CID 107801776
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107800073
4-N-(5-bromo-2-fluorophenyl)-2-cyclopropyl-6-N-ethylpyrimidine-4,6-diamine
CID 80960649
2-[(6-amino-2-pyridinyl)amino]-4-bromobenzonitrile
CID 114002797

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile (CID 107801716) is 4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile is CNc1cc(Nc2cc(Br)ccc2C#N)nc(C2CC2)n1.
What is the InChIKey of 4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is VLXDIIUCNNSLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5/c1-18-13-7-14(21-15(20-13)9-2-3-9)19-12-6-11(16)5-4-10(12)8-17/h4-7,9H,2-3H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 344.22 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 107801716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).