4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine

C16H25ClN2 — CID 80603227

IUPAC4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine
SMILESCC(C)Cc1cc(Cl)nc(C2CCCCCCC2)n1
InChIInChI=1S/C16H25ClN2/c1-12(2)10-14-11-15(17)19-16(18-14)13-8-6-4-3-5-7-9-13/h11-13H,3-10H2,1-2H3
InChIKeyDKAZNRYFFHLQAF-UHFFFAOYSA-N
MW280.84 g/mol
LogP5.16
Rot. Bonds3

About 4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine

4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine (PubChem CID 80603227) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine
PubChem CID80603227
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine
SMILESCC(C)Cc1cc(Cl)nc(C2CCCCCCC2)n1
InChIInChI=1S/C16H25ClN2/c1-12(2)10-14-11-15(17)19-16(18-14)13-8-6-4-3-5-7-9-13/h11-13H,3-10H2,1-2H3
InChIKeyDKAZNRYFFHLQAF-UHFFFAOYSA-N
XLogP5.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.84
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine?
The IUPAC name of 4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine (CID 80603227) is 4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine?
The canonical SMILES for 4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine is CC(C)Cc1cc(Cl)nc(C2CCCCCCC2)n1.
What is the InChIKey of 4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine?
The InChIKey is DKAZNRYFFHLQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-12(2)10-14-11-15(17)19-16(18-14)13-8-6-4-3-5-7-9-13/h11-13H,3-10H2,1-2H3.
What are the key properties of 4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine?
4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine has a molecular weight of 280.84 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclooctyl-6-(2-methylpropyl)pyrimidine is sourced from PubChem (CID 80603227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).