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

C11H15BrN2O — CID 66314284

IUPAC5-bromo-2-cycloheptyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCCCC2)ncc1Br
InChIInChI=1S/C11H15BrN2O/c12-9-7-13-10(14-11(9)15)8-5-3-1-2-4-6-8/h7-8H,1-6H2,(H,13,14,15)
InChIKeyHVBPKBLFJUZQRO-UHFFFAOYSA-N
MW271.16 g/mol
LogP2.97
Rot. Bonds1

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

5-bromo-2-cycloheptyl-1H-pyrimidin-6-one (PubChem CID 66314284) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is 5-bromo-2-cycloheptyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-cycloheptyl-1H-pyrimidin-6-one
PubChem CID66314284
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name5-bromo-2-cycloheptyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCCCC2)ncc1Br
InChIInChI=1S/C11H15BrN2O/c12-9-7-13-10(14-11(9)15)8-5-3-1-2-4-6-8/h7-8H,1-6H2,(H,13,14,15)
InChIKeyHVBPKBLFJUZQRO-UHFFFAOYSA-N
XLogP2.97
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 52.97
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-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-cycloheptyl-1H-pyrimidin-6-one (CID 66314284) is 5-bromo-2-cycloheptyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-cycloheptyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-cycloheptyl-1H-pyrimidin-6-one is O=c1[nH]c(C2CCCCCC2)ncc1Br.
What is the InChIKey of 5-bromo-2-cycloheptyl-1H-pyrimidin-6-one?
The InChIKey is HVBPKBLFJUZQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O/c12-9-7-13-10(14-11(9)15)8-5-3-1-2-4-6-8/h7-8H,1-6H2,(H,13,14,15).
What are the key properties of 5-bromo-2-cycloheptyl-1H-pyrimidin-6-one?
5-bromo-2-cycloheptyl-1H-pyrimidin-6-one has a molecular weight of 271.16 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-cycloheptyl-1H-pyrimidin-6-one is sourced from PubChem (CID 66314284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).