5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one

C12H16Br2N2O — CID 66309759

IUPAC5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC1(CBr)CCCCC1
InChIInChI=1S/C12H16Br2N2O/c13-7-12(4-2-1-3-5-12)8-16-9-15-6-10(14)11(16)17/h6,9H,1-5,7-8H2
InChIKeyXHFVWSHGWXYMRD-UHFFFAOYSA-N
MW364.08 g/mol
LogP3.35
Rot. Bonds3

About 5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one

5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one (PubChem CID 66309759) has the molecular formula C12H16Br2N2O and a molecular weight of 364.08 g/mol. Its IUPAC name is 5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one
PubChem CID66309759
Molecular FormulaC12H16Br2N2O
Molecular Weight364.08 g/mol
Exact Mass361.96
IUPAC Name5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC1(CBr)CCCCC1
InChIInChI=1S/C12H16Br2N2O/c13-7-12(4-2-1-3-5-12)8-16-9-15-6-10(14)11(16)17/h6,9H,1-5,7-8H2
InChIKeyXHFVWSHGWXYMRD-UHFFFAOYSA-N
XLogP3.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.08
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one (CID 66309759) is 5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one is O=c1c(Br)cncn1CC1(CBr)CCCCC1.
What is the InChIKey of 5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one?
The InChIKey is XHFVWSHGWXYMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O/c13-7-12(4-2-1-3-5-12)8-16-9-15-6-10(14)11(16)17/h6,9H,1-5,7-8H2.
What are the key properties of 5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one?
5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one has a molecular weight of 364.08 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 66309759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).