3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one

C12H16BrIN2O2 — CID 66340908

IUPAC3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC1(CBr)CCOCC1
InChIInChI=1S/C12H16BrIN2O2/c1-9-15-6-10(14)11(17)16(9)8-12(7-13)2-4-18-5-3-12/h6H,2-5,7-8H2,1H3
InChIKeyCRKWJALTHXISRD-UHFFFAOYSA-N
MW427.08 g/mol
LogP2.35
Rot. Bonds3

About 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one

3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340908) has the molecular formula C12H16BrIN2O2 and a molecular weight of 427.08 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340908
Molecular FormulaC12H16BrIN2O2
Molecular Weight427.08 g/mol
Exact Mass425.94
IUPAC Name3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC1(CBr)CCOCC1
InChIInChI=1S/C12H16BrIN2O2/c1-9-15-6-10(14)11(17)16(9)8-12(7-13)2-4-18-5-3-12/h6H,2-5,7-8H2,1H3
InChIKeyCRKWJALTHXISRD-UHFFFAOYSA-N
XLogP2.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.08
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one (CID 66340908) is 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CC1(CBr)CCOCC1.
What is the InChIKey of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is CRKWJALTHXISRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrIN2O2/c1-9-15-6-10(14)11(17)16(9)8-12(7-13)2-4-18-5-3-12/h6H,2-5,7-8H2,1H3.
What are the key properties of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 427.08 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).