3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one

C13H19BrN2O — CID 65001831

IUPAC3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC2(CBr)CCCCC2)cn1
InChIInChI=1S/C13H19BrN2O/c1-11-7-12(17)16(10-15-11)9-13(8-14)5-3-2-4-6-13/h7,10H,2-6,8-9H2,1H3
InChIKeyZRFOOFKIUZDCLP-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.90
Rot. Bonds3

About 3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one

3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one (PubChem CID 65001831) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one
PubChem CID65001831
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC2(CBr)CCCCC2)cn1
InChIInChI=1S/C13H19BrN2O/c1-11-7-12(17)16(10-15-11)9-13(8-14)5-3-2-4-6-13/h7,10H,2-6,8-9H2,1H3
InChIKeyZRFOOFKIUZDCLP-UHFFFAOYSA-N
XLogP2.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.90
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 3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one (CID 65001831) is 3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CC2(CBr)CCCCC2)cn1.
What is the InChIKey of 3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one?
The InChIKey is ZRFOOFKIUZDCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-11-7-12(17)16(10-15-11)9-13(8-14)5-3-2-4-6-13/h7,10H,2-6,8-9H2,1H3.
What are the key properties of 3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one?
3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one has a molecular weight of 299.21 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)cyclohexyl]methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 65001831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).