2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one

C12H9BrN2O4 — CID 63612632

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(O)nc(-c2cc(Br)c3c(c2)OCO3)[nH]c1=O
InChIInChI=1S/C12H9BrN2O4/c1-5-11(16)14-10(15-12(5)17)6-2-7(13)9-8(3-6)18-4-19-9/h2-3H,4H2,1H3,(H2,14,15,16,17)
InChIKeyDNTKHBIXRUCQHZ-UHFFFAOYSA-N
MW325.12 g/mol
LogP1.94
Rot. Bonds1

About 2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one

2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one (PubChem CID 63612632) has the molecular formula C12H9BrN2O4 and a molecular weight of 325.12 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
PubChem CID63612632
Molecular FormulaC12H9BrN2O4
Molecular Weight325.12 g/mol
Exact Mass323.97
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(O)nc(-c2cc(Br)c3c(c2)OCO3)[nH]c1=O
InChIInChI=1S/C12H9BrN2O4/c1-5-11(16)14-10(15-12(5)17)6-2-7(13)9-8(3-6)18-4-19-9/h2-3H,4H2,1H3,(H2,14,15,16,17)
InChIKeyDNTKHBIXRUCQHZ-UHFFFAOYSA-N
XLogP1.94
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one (CID 63612632) is 2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one is Cc1c(O)nc(-c2cc(Br)c3c(c2)OCO3)[nH]c1=O.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The InChIKey is DNTKHBIXRUCQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4/c1-5-11(16)14-10(15-12(5)17)6-2-7(13)9-8(3-6)18-4-19-9/h2-3H,4H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one has a molecular weight of 325.12 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 63612632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).