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

C9H13BrN2O3 — CID 82851093

IUPAC5-bromo-1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1nc(=O)n(CC(O)CO)c(C)c1Br
InChIInChI=1S/C9H13BrN2O3/c1-5-8(10)6(2)12(9(15)11-5)3-7(14)4-13/h7,13-14H,3-4H2,1-2H3
InChIKeyRRXULLINASNTNM-UHFFFAOYSA-N
MW277.12 g/mol
LogP-0.02
Rot. Bonds3

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

5-bromo-1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one (PubChem CID 82851093) has the molecular formula C9H13BrN2O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is 5-bromo-1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name5-bromo-1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one
PubChem CID82851093
Molecular FormulaC9H13BrN2O3
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Name5-bromo-1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1nc(=O)n(CC(O)CO)c(C)c1Br
InChIInChI=1S/C9H13BrN2O3/c1-5-8(10)6(2)12(9(15)11-5)3-7(14)4-13/h7,13-14H,3-4H2,1-2H3
InChIKeyRRXULLINASNTNM-UHFFFAOYSA-N
XLogP-0.02
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 5-bromo-1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one (CID 82851093) is 5-bromo-1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 5-bromo-1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 5-bromo-1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one is Cc1nc(=O)n(CC(O)CO)c(C)c1Br.
What is the InChIKey of 5-bromo-1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one?
The InChIKey is RRXULLINASNTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3/c1-5-8(10)6(2)12(9(15)11-5)3-7(14)4-13/h7,13-14H,3-4H2,1-2H3.
What are the key properties of 5-bromo-1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one?
5-bromo-1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one has a molecular weight of 277.12 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 82851093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).