5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one

C14H13BrN2O2 — CID 66313164

IUPAC5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one
SMILESCC1(C)Cc2cccc(-c3ncc(Br)c(=O)[nH]3)c2O1
InChIInChI=1S/C14H13BrN2O2/c1-14(2)6-8-4-3-5-9(11(8)19-14)12-16-7-10(15)13(18)17-12/h3-5,7H,6H2,1-2H3,(H,16,17,18)
InChIKeyKIOWUDOMEQBHOM-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.91
Rot. Bonds1

About 5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one

5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one (PubChem CID 66313164) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one
PubChem CID66313164
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one
SMILESCC1(C)Cc2cccc(-c3ncc(Br)c(=O)[nH]3)c2O1
InChIInChI=1S/C14H13BrN2O2/c1-14(2)6-8-4-3-5-9(11(8)19-14)12-16-7-10(15)13(18)17-12/h3-5,7H,6H2,1-2H3,(H,16,17,18)
InChIKeyKIOWUDOMEQBHOM-UHFFFAOYSA-N
XLogP2.91
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one (CID 66313164) is 5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one is CC1(C)Cc2cccc(-c3ncc(Br)c(=O)[nH]3)c2O1.
What is the InChIKey of 5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one?
The InChIKey is KIOWUDOMEQBHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-14(2)6-8-4-3-5-9(11(8)19-14)12-16-7-10(15)13(18)17-12/h3-5,7H,6H2,1-2H3,(H,16,17,18).
What are the key properties of 5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one?
5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one has a molecular weight of 321.17 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 66313164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).