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

C15H16BrN5 — CID 107801750

IUPAC4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile
SMILESCCCc1nc(NC)cc(Nc2cc(Br)ccc2C#N)n1
InChIInChI=1S/C15H16BrN5/c1-3-4-13-20-14(18-2)8-15(21-13)19-12-7-11(16)6-5-10(12)9-17/h5-8H,3-4H2,1-2H3,(H2,18,19,20,21)
InChIKeyBQKLORKAJQMGMQ-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.85
Rot. Bonds5

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

4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 107801750) has the molecular formula C15H16BrN5 and a molecular weight of 346.23 g/mol. Its IUPAC name is 4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile
PubChem CID107801750
Molecular FormulaC15H16BrN5
Molecular Weight346.23 g/mol
Exact Mass345.06
IUPAC Name4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile
SMILESCCCc1nc(NC)cc(Nc2cc(Br)ccc2C#N)n1
InChIInChI=1S/C15H16BrN5/c1-3-4-13-20-14(18-2)8-15(21-13)19-12-7-11(16)6-5-10(12)9-17/h5-8H,3-4H2,1-2H3,(H2,18,19,20,21)
InChIKeyBQKLORKAJQMGMQ-UHFFFAOYSA-N
XLogP3.85
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107801716
4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 107801773
4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
CID 107801776
4-bromo-2-[[6-(ethylamino)-2-pyridinyl]amino]benzonitrile
CID 107801742
4-N-(2-bromo-5-methylphenyl)-6-N-methyl-2-propylpyrimidine-4,6-diamine
CID 82758688
4-bromo-2-(methylamino)benzonitrile
CID 24903089
2-[(6-amino-2-propylpyrimidin-4-yl)amino]benzonitrile
CID 80945825
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-N-(2-bromo-5-methoxyphenyl)-6-N-methyl-2-propylpyrimidine-4,6-diamine
CID 80944386
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile (CID 107801750) is 4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile is CCCc1nc(NC)cc(Nc2cc(Br)ccc2C#N)n1.
What is the InChIKey of 4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is BQKLORKAJQMGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5/c1-3-4-13-20-14(18-2)8-15(21-13)19-12-7-11(16)6-5-10(12)9-17/h5-8H,3-4H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile?
4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 346.23 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 107801750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).