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

C9H12BrClN2O2 — CID 112560430

IUPAC5-bromo-1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1nc(=O)n(CC(O)CCl)c(C)c1Br
InChIInChI=1S/C9H12BrClN2O2/c1-5-8(10)6(2)13(9(15)12-5)4-7(14)3-11/h7,14H,3-4H2,1-2H3
InChIKeyURXNFTWOBGWGPF-UHFFFAOYSA-N
MW295.56 g/mol
LogP1.22
Rot. Bonds3

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

5-bromo-1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one (PubChem CID 112560430) has the molecular formula C9H12BrClN2O2 and a molecular weight of 295.56 g/mol. Its IUPAC name is 5-bromo-1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name5-bromo-1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one
PubChem CID112560430
Molecular FormulaC9H12BrClN2O2
Molecular Weight295.56 g/mol
Exact Mass293.98
IUPAC Name5-bromo-1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1nc(=O)n(CC(O)CCl)c(C)c1Br
InChIInChI=1S/C9H12BrClN2O2/c1-5-8(10)6(2)13(9(15)12-5)4-7(14)3-11/h7,14H,3-4H2,1-2H3
InChIKeyURXNFTWOBGWGPF-UHFFFAOYSA-N
XLogP1.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.56
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-1-(3-fluoro-2-hydroxypropyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
CID 165600798
5-Bromo-1-(3-hydroxybutan-2-yl)-4,6-dimethylpyrimidin-2-one
CID 81691029
5-Bromo-1-[2-(2-chloroethoxy)ethyl]-4,6-dimethylpyrimidin-2-one
CID 81693028
5-Bromo-1-(2-hydroxyethyl)-4,6-dimethylpyrimidin-2-one
CID 81694515
5-Bromo-1-(2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one
CID 81694986
5-Bromo-1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one
CID 82851093
1-(3-Chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one
CID 112560032
5-Bromo-1-(3-bromo-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one
CID 112560429

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 5-bromo-1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one (CID 112560430) is 5-bromo-1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 5-bromo-1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 5-bromo-1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one is Cc1nc(=O)n(CC(O)CCl)c(C)c1Br.
What is the InChIKey of 5-bromo-1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one?
The InChIKey is URXNFTWOBGWGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2O2/c1-5-8(10)6(2)13(9(15)12-5)4-7(14)3-11/h7,14H,3-4H2,1-2H3.
What are the key properties of 5-bromo-1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one?
5-bromo-1-(3-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one has a molecular weight of 295.56 g/mol, XLogP of 1.22, 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-chloro-2-hydroxypropyl)-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 112560430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).