6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile

C14H12BrFN4 — CID 115143395

IUPAC6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile
SMILESCc1nc(C#N)cc(NCCc2cc(Br)ccc2F)n1
InChIInChI=1S/C14H12BrFN4/c1-9-19-12(8-17)7-14(20-9)18-5-4-10-6-11(15)2-3-13(10)16/h2-3,6-7H,4-5H2,1H3,(H,18,19,20)
InChIKeyWHPZGXYBHNNCBQ-UHFFFAOYSA-N
MW335.18 g/mol
LogP3.21
Rot. Bonds4

About 6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile

6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile (PubChem CID 115143395) has the molecular formula C14H12BrFN4 and a molecular weight of 335.18 g/mol. Its IUPAC name is 6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile
PubChem CID115143395
Molecular FormulaC14H12BrFN4
Molecular Weight335.18 g/mol
Exact Mass334.02
IUPAC Name6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile
SMILESCc1nc(C#N)cc(NCCc2cc(Br)ccc2F)n1
InChIInChI=1S/C14H12BrFN4/c1-9-19-12(8-17)7-14(20-9)18-5-4-10-6-11(15)2-3-13(10)16/h2-3,6-7H,4-5H2,1H3,(H,18,19,20)
InChIKeyWHPZGXYBHNNCBQ-UHFFFAOYSA-N
XLogP3.21
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[2-(5-bromo-2-fluorophenyl)ethylamino]pyrimidin-4-yl]cyanamide
CID 115264714
2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile
CID 115129621
6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile
CID 115143328
3-[2-(5-bromo-2-fluorophenyl)ethylamino]pyrazine-2-carbonitrile
CID 133284298
2-[2-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 115130446
2-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidine-4-carbonitrile
CID 110383463
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 115196046
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]pyrimidine-4-carbonitrile
CID 115143317
[6-[2-(2-bromophenyl)ethylamino]-2-methylpyrimidin-4-yl]cyanamide
CID 115266748
5-[(5-bromo-2-fluorophenyl)methylamino]pyridine-2-carbonitrile
CID 79839971
6-[(2-methoxy-5-methylphenyl)methylamino]-2-methylpyrimidine-4-carbonitrile
CID 115143301
6-N-[3-(dimethylamino)propyl]-4-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112870537

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile?
The IUPAC name of 6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile (CID 115143395) is 6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile is Cc1nc(C#N)cc(NCCc2cc(Br)ccc2F)n1.
What is the InChIKey of 6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile?
The InChIKey is WHPZGXYBHNNCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4/c1-9-19-12(8-17)7-14(20-9)18-5-4-10-6-11(15)2-3-13(10)16/h2-3,6-7H,4-5H2,1H3,(H,18,19,20).
What are the key properties of 6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile?
6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile has a molecular weight of 335.18 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 115143395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).