3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one

C12H15BrN2O — CID 79561969

IUPAC3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one
SMILESO=c1c(Br)cncn1CC1CC2CCC1C2
InChIInChI=1S/C12H15BrN2O/c13-11-5-14-7-15(12(11)16)6-10-4-8-1-2-9(10)3-8/h5,7-10H,1-4,6H2
InChIKeyZLWQNKPXHWHWSM-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.44
Rot. Bonds2

About 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one

3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one (PubChem CID 79561969) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one
PubChem CID79561969
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one
SMILESO=c1c(Br)cncn1CC1CC2CCC1C2
InChIInChI=1S/C12H15BrN2O/c13-11-5-14-7-15(12(11)16)6-10-4-8-1-2-9(10)3-8/h5,7-10H,1-4,6H2
InChIKeyZLWQNKPXHWHWSM-UHFFFAOYSA-N
XLogP2.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one (CID 79561969) is 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one is O=c1c(Br)cncn1CC1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one?
The InChIKey is ZLWQNKPXHWHWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c13-11-5-14-7-15(12(11)16)6-10-4-8-1-2-9(10)3-8/h5,7-10H,1-4,6H2.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one?
3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one has a molecular weight of 283.17 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromopyrimidin-4-one is sourced from PubChem (CID 79561969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).