3-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one

C10H14BrIN2O — CID 66307800

IUPAC3-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one
SMILESCC(C)C(CBr)Cn1cncc(I)c1=O
InChIInChI=1S/C10H14BrIN2O/c1-7(2)8(3-11)5-14-6-13-4-9(12)10(14)15/h4,6-8H,3,5H2,1-2H3
InChIKeyRFDCJRHXRIVUBZ-UHFFFAOYSA-N
MW385.04 g/mol
LogP2.52
Rot. Bonds4

About 3-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one

3-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one (PubChem CID 66307800) has the molecular formula C10H14BrIN2O and a molecular weight of 385.04 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one
PubChem CID66307800
Molecular FormulaC10H14BrIN2O
Molecular Weight385.04 g/mol
Exact Mass383.93
IUPAC Name3-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one
SMILESCC(C)C(CBr)Cn1cncc(I)c1=O
InChIInChI=1S/C10H14BrIN2O/c1-7(2)8(3-11)5-14-6-13-4-9(12)10(14)15/h4,6-8H,3,5H2,1-2H3
InChIKeyRFDCJRHXRIVUBZ-UHFFFAOYSA-N
XLogP2.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.04
LogP ≤ 52.52
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-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one (CID 66307800) is 3-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one is CC(C)C(CBr)Cn1cncc(I)c1=O.
What is the InChIKey of 3-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one?
The InChIKey is RFDCJRHXRIVUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrIN2O/c1-7(2)8(3-11)5-14-6-13-4-9(12)10(14)15/h4,6-8H,3,5H2,1-2H3.
What are the key properties of 3-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one?
3-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one has a molecular weight of 385.04 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3-methylbutyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66307800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).