5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one

C16H23BrN2O — CID 136729684

IUPAC5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCCCC2)nc(C2CCCC2)c1Br
InChIInChI=1S/C16H23BrN2O/c17-13-14(11-7-5-6-8-11)18-15(19-16(13)20)12-9-3-1-2-4-10-12/h11-12H,1-10H2,(H,18,19,20)
InChIKeyWBHZOVNUODXXOP-UHFFFAOYSA-N
MW339.28 g/mol
LogP4.63
Rot. Bonds2

About 5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one

5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one (PubChem CID 136729684) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one
PubChem CID136729684
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCCCC2)nc(C2CCCC2)c1Br
InChIInChI=1S/C16H23BrN2O/c17-13-14(11-7-5-6-8-11)18-15(19-16(13)20)12-9-3-1-2-4-10-12/h11-12H,1-10H2,(H,18,19,20)
InChIKeyWBHZOVNUODXXOP-UHFFFAOYSA-N
XLogP4.63
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one (CID 136729684) is 5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one is O=c1[nH]c(C2CCCCCC2)nc(C2CCCC2)c1Br.
What is the InChIKey of 5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one?
The InChIKey is WBHZOVNUODXXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c17-13-14(11-7-5-6-8-11)18-15(19-16(13)20)12-9-3-1-2-4-10-12/h11-12H,1-10H2,(H,18,19,20).
What are the key properties of 5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one?
5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one has a molecular weight of 339.28 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-cycloheptyl-4-cyclopentyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136729684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).