4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one

C6H6BrN3O2 — CID 135408517

IUPAC4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one
SMILESCC(=O)c1nc(N)[nH]c(=O)c1Br
InChIInChI=1S/C6H6BrN3O2/c1-2(11)4-3(7)5(12)10-6(8)9-4/h1H3,(H3,8,9,10,12)
InChIKeyDYKXWBPRTZTESX-UHFFFAOYSA-N
MW232.04 g/mol
LogP0.32
Rot. Bonds1

About 4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one

4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one (PubChem CID 135408517) has the molecular formula C6H6BrN3O2 and a molecular weight of 232.04 g/mol. Its IUPAC name is 4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one
PubChem CID135408517
Molecular FormulaC6H6BrN3O2
Molecular Weight232.04 g/mol
Exact Mass230.96
IUPAC Name4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one
SMILESCC(=O)c1nc(N)[nH]c(=O)c1Br
InChIInChI=1S/C6H6BrN3O2/c1-2(11)4-3(7)5(12)10-6(8)9-4/h1H3,(H3,8,9,10,12)
InChIKeyDYKXWBPRTZTESX-UHFFFAOYSA-N
XLogP0.32
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one (CID 135408517) is 4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one is CC(=O)c1nc(N)[nH]c(=O)c1Br.
What is the InChIKey of 4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one?
The InChIKey is DYKXWBPRTZTESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3O2/c1-2(11)4-3(7)5(12)10-6(8)9-4/h1H3,(H3,8,9,10,12).
What are the key properties of 4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one?
4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one has a molecular weight of 232.04 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-amino-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 135408517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).