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

C12H16BrIN2O — CID 66307799

IUPAC3-[[1-(bromomethyl)cyclohexyl]methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC1(CBr)CCCCC1
InChIInChI=1S/C12H16BrIN2O/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
InChIKeyVYATXNUOPRXIQC-UHFFFAOYSA-N
MW411.08 g/mol
LogP3.19
Rot. Bonds3

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

3-[[1-(bromomethyl)cyclohexyl]methyl]-5-iodopyrimidin-4-one (PubChem CID 66307799) has the molecular formula C12H16BrIN2O and a molecular weight of 411.08 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclohexyl]methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclohexyl]methyl]-5-iodopyrimidin-4-one
PubChem CID66307799
Molecular FormulaC12H16BrIN2O
Molecular Weight411.08 g/mol
Exact Mass409.95
IUPAC Name3-[[1-(bromomethyl)cyclohexyl]methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC1(CBr)CCCCC1
InChIInChI=1S/C12H16BrIN2O/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
InChIKeyVYATXNUOPRXIQC-UHFFFAOYSA-N
XLogP3.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.08
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cyclohexyl]methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[[1-(bromomethyl)cyclohexyl]methyl]-5-iodopyrimidin-4-one (CID 66307799) is 3-[[1-(bromomethyl)cyclohexyl]methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclohexyl]methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[[1-(bromomethyl)cyclohexyl]methyl]-5-iodopyrimidin-4-one is O=c1c(I)cncn1CC1(CBr)CCCCC1.
What is the InChIKey of 3-[[1-(bromomethyl)cyclohexyl]methyl]-5-iodopyrimidin-4-one?
The InChIKey is VYATXNUOPRXIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrIN2O/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 3-[[1-(bromomethyl)cyclohexyl]methyl]-5-iodopyrimidin-4-one?
3-[[1-(bromomethyl)cyclohexyl]methyl]-5-iodopyrimidin-4-one has a molecular weight of 411.08 g/mol, XLogP of 3.19, 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]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66307799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).