5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine

C16H26BrN3 — CID 80611219

IUPAC5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine
SMILESCCNc1nc(C2CCCCCCC2)nc(CC)c1Br
InChIInChI=1S/C16H26BrN3/c1-3-13-14(17)16(18-4-2)20-15(19-13)12-10-8-6-5-7-9-11-12/h12H,3-11H2,1-2H3,(H,18,19,20)
InChIKeyVUBKCYVLXNVNMI-UHFFFAOYSA-N
MW340.31 g/mol
LogP5.06
Rot. Bonds4

About 5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine

5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine (PubChem CID 80611219) has the molecular formula C16H26BrN3 and a molecular weight of 340.31 g/mol. Its IUPAC name is 5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine
PubChem CID80611219
Molecular FormulaC16H26BrN3
Molecular Weight340.31 g/mol
Exact Mass339.13
IUPAC Name5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine
SMILESCCNc1nc(C2CCCCCCC2)nc(CC)c1Br
InChIInChI=1S/C16H26BrN3/c1-3-13-14(17)16(18-4-2)20-15(19-13)12-10-8-6-5-7-9-11-12/h12H,3-11H2,1-2H3,(H,18,19,20)
InChIKeyVUBKCYVLXNVNMI-UHFFFAOYSA-N
XLogP5.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.31
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine
CID 80610588
5-bromo-2-cyclooctyl-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine
CID 80610799
5-bromo-2-cyclopentyl-N-ethyl-6-propan-2-ylpyrimidin-4-amine
CID 66300703
5-bromo-6-ethyl-2-(4-methylcyclohexyl)-N-propylpyrimidin-4-amine
CID 66300830
5-bromo-N-ethyl-2-(3-methylcyclopentyl)-6-propylpyrimidin-4-amine
CID 66305161
5-bromo-2-cyclooctyl-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 80609914
5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
CID 115388607
5-bromo-4-chloro-2-cyclobutyl-6-ethylpyrimidine
CID 66292583
5-bromo-6-ethyl-2-(oxolan-3-yl)-N-propylpyrimidin-4-amine
CID 66301225
5-bromo-4-chloro-2-cyclohexyl-6-propylpyrimidine
CID 66292539
5-bromo-N-ethyl-6-methyl-2-(oxan-4-yl)pyrimidin-4-amine
CID 66306278
5-bromo-N-ethyl-6-methyl-2-(oxan-3-yl)pyrimidin-4-amine
CID 66307264

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine (CID 80611219) is 5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine is CCNc1nc(C2CCCCCCC2)nc(CC)c1Br.
What is the InChIKey of 5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine?
The InChIKey is VUBKCYVLXNVNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3/c1-3-13-14(17)16(18-4-2)20-15(19-13)12-10-8-6-5-7-9-11-12/h12H,3-11H2,1-2H3,(H,18,19,20).
What are the key properties of 5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine?
5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine has a molecular weight of 340.31 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-cyclooctyl-N,6-diethylpyrimidin-4-amine is sourced from PubChem (CID 80611219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).