5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one

C9H12Br2N2O2 — CID 112560429

IUPAC5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1nc(=O)n(CC(O)CBr)c(C)c1Br
InChIInChI=1S/C9H12Br2N2O2/c1-5-8(11)6(2)13(9(15)12-5)4-7(14)3-10/h7,14H,3-4H2,1-2H3
InChIKeyDACPZUTVNFERCS-UHFFFAOYSA-N
MW340.02 g/mol
LogP1.38
Rot. Bonds3

About 5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one

5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one (PubChem CID 112560429) has the molecular formula C9H12Br2N2O2 and a molecular weight of 340.02 g/mol. Its IUPAC name is 5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one
PubChem CID112560429
Molecular FormulaC9H12Br2N2O2
Molecular Weight340.02 g/mol
Exact Mass337.93
IUPAC Name5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1nc(=O)n(CC(O)CBr)c(C)c1Br
InChIInChI=1S/C9H12Br2N2O2/c1-5-8(11)6(2)13(9(15)12-5)4-7(14)3-10/h7,14H,3-4H2,1-2H3
InChIKeyDACPZUTVNFERCS-UHFFFAOYSA-N
XLogP1.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.02
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one (CID 112560429) is 5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one is Cc1nc(=O)n(CC(O)CBr)c(C)c1Br.
What is the InChIKey of 5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one?
The InChIKey is DACPZUTVNFERCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2N2O2/c1-5-8(11)6(2)13(9(15)12-5)4-7(14)3-10/h7,14H,3-4H2,1-2H3.
What are the key properties of 5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one?
5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one has a molecular weight of 340.02 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 112560429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).