5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine

C17H28BrN3 — CID 80610588

IUPAC5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine
SMILESCCCc1nc(C2CCCCCCC2)nc(NCC)c1Br
InChIInChI=1S/C17H28BrN3/c1-3-10-14-15(18)17(19-4-2)21-16(20-14)13-11-8-6-5-7-9-12-13/h13H,3-12H2,1-2H3,(H,19,20,21)
InChIKeyKDXDYVNLGWJUMG-UHFFFAOYSA-N
MW354.34 g/mol
LogP5.45
Rot. Bonds5

About 5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine

5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine (PubChem CID 80610588) has the molecular formula C17H28BrN3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine
PubChem CID80610588
Molecular FormulaC17H28BrN3
Molecular Weight354.34 g/mol
Exact Mass353.15
IUPAC Name5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine
SMILESCCCc1nc(C2CCCCCCC2)nc(NCC)c1Br
InChIInChI=1S/C17H28BrN3/c1-3-10-14-15(18)17(19-4-2)21-16(20-14)13-11-8-6-5-7-9-12-13/h13H,3-12H2,1-2H3,(H,19,20,21)
InChIKeyKDXDYVNLGWJUMG-UHFFFAOYSA-N
XLogP5.45
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.34
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine (CID 80610588) is 5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine is CCCc1nc(C2CCCCCCC2)nc(NCC)c1Br.
What is the InChIKey of 5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine?
The InChIKey is KDXDYVNLGWJUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3/c1-3-10-14-15(18)17(19-4-2)21-16(20-14)13-11-8-6-5-7-9-12-13/h13H,3-12H2,1-2H3,(H,19,20,21).
What are the key properties of 5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine?
5-bromo-2-cyclooctyl-N-ethyl-6-propylpyrimidin-4-amine has a molecular weight of 354.34 g/mol, XLogP of 5.45, 5 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-ethyl-6-propylpyrimidin-4-amine is sourced from PubChem (CID 80610588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).