5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine

C12H21BrN4 — CID 114072894

IUPAC5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine
SMILESCCCCC(CC)CNc1ncnc(N)c1Br
InChIInChI=1S/C12H21BrN4/c1-3-5-6-9(4-2)7-15-12-10(13)11(14)16-8-17-12/h8-9H,3-7H2,1-2H3,(H3,14,15,16,17)
InChIKeyWBTZYIAHYOAOCZ-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.45
Rot. Bonds7

About 5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine

5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine (PubChem CID 114072894) has the molecular formula C12H21BrN4 and a molecular weight of 301.23 g/mol. Its IUPAC name is 5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine
PubChem CID114072894
Molecular FormulaC12H21BrN4
Molecular Weight301.23 g/mol
Exact Mass300.09
IUPAC Name5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine
SMILESCCCCC(CC)CNc1ncnc(N)c1Br
InChIInChI=1S/C12H21BrN4/c1-3-5-6-9(4-2)7-15-12-10(13)11(14)16-8-17-12/h8-9H,3-7H2,1-2H3,(H3,14,15,16,17)
InChIKeyWBTZYIAHYOAOCZ-UHFFFAOYSA-N
XLogP3.45
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(2-ethylhexyl)pyrimidin-4-amine
CID 107816515
3-[[(6-amino-5-propylpyrimidin-4-yl)amino]methyl]pentan-1-ol
CID 80852382
4-N-(2-ethylhexyl)quinazoline-4,7-diamine
CID 107819800
4-bromo-2-N-(2-ethylhexyl)benzene-1,2-diamine
CID 114004564
6-chloro-N-(2-ethylhexyl)-5-methoxypyrimidin-4-amine
CID 107817622
2-N-(2-ethylhexyl)-3-methylpyridine-2,5-diamine
CID 107819841
2-N-(2-ethylhexyl)pyrazine-2,5-diamine
CID 107818873
4-bromo-1-N-(2-ethylhexyl)benzene-1,2-diamine
CID 107819769
6-bromo-2-N-(2-ethylhexyl)pyrimidine-2,4-diamine
CID 114004473
5-chloro-6-ethyl-N-(2-ethylnonyl)pyrimidin-4-amine
CID 67669579
4-N-(2-ethylhexyl)-2-methylbenzene-1,4-diamine
CID 107819815
4-N-[(2R)-2-ethylhexyl]-6-N-methylpyrimidine-4,6-diamine
CID 129414271

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine (CID 114072894) is 5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine is CCCCC(CC)CNc1ncnc(N)c1Br.
What is the InChIKey of 5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine?
The InChIKey is WBTZYIAHYOAOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4/c1-3-5-6-9(4-2)7-15-12-10(13)11(14)16-8-17-12/h8-9H,3-7H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine?
5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine has a molecular weight of 301.23 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(2-ethylhexyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 114072894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).