1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-one

C13H19BrN2O — CID 65002390

IUPAC1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CC2(CBr)CCCCC2)c1
InChIInChI=1S/C13H19BrN2O/c1-11-7-15-12(17)16(8-11)10-13(9-14)5-3-2-4-6-13/h7-8H,2-6,9-10H2,1H3
InChIKeyIXIBTCVJKJGEEA-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.90
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-one

1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-one (PubChem CID 65002390) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-one
PubChem CID65002390
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CC2(CBr)CCCCC2)c1
InChIInChI=1S/C13H19BrN2O/c1-11-7-15-12(17)16(8-11)10-13(9-14)5-3-2-4-6-13/h7-8H,2-6,9-10H2,1H3
InChIKeyIXIBTCVJKJGEEA-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 1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-one (CID 65002390) is 1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-one is Cc1cnc(=O)n(CC2(CBr)CCCCC2)c1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-one?
The InChIKey is IXIBTCVJKJGEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-11-7-15-12(17)16(8-11)10-13(9-14)5-3-2-4-6-13/h7-8H,2-6,9-10H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-one?
1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-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 1-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 65002390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).