5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one

C9H8BrN3O2 — CID 66312195

IUPAC5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one
SMILESCc1noc(C)c1-c1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C9H8BrN3O2/c1-4-7(5(2)15-13-4)8-11-3-6(10)9(14)12-8/h3H,1-2H3,(H,11,12,14)
InChIKeyVAXXDGPIYJMKNB-UHFFFAOYSA-N
MW270.09 g/mol
LogP1.80
Rot. Bonds1

About 5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one

5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one (PubChem CID 66312195) has the molecular formula C9H8BrN3O2 and a molecular weight of 270.09 g/mol. Its IUPAC name is 5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one
PubChem CID66312195
Molecular FormulaC9H8BrN3O2
Molecular Weight270.09 g/mol
Exact Mass268.98
IUPAC Name5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one
SMILESCc1noc(C)c1-c1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C9H8BrN3O2/c1-4-7(5(2)15-13-4)8-11-3-6(10)9(14)12-8/h3H,1-2H3,(H,11,12,14)
InChIKeyVAXXDGPIYJMKNB-UHFFFAOYSA-N
XLogP1.80
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one (CID 66312195) is 5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one is Cc1noc(C)c1-c1ncc(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one?
The InChIKey is VAXXDGPIYJMKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2/c1-4-7(5(2)15-13-4)8-11-3-6(10)9(14)12-8/h3H,1-2H3,(H,11,12,14).
What are the key properties of 5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one?
5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one has a molecular weight of 270.09 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 66312195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).