bis(5-bromo-1H-pyrimidin-6-one);sulfuric acid

C8H8Br2N4O6S — CID 56763835

IUPACbis(5-bromo-1H-pyrimidin-6-one);sulfuric acid
SMILESO=S(=O)(O)O.O=c1[nH]cncc1Br.O=c1[nH]cncc1Br
InChIInChI=1S/2C4H3BrN2O.H2O4S/c2*5-3-1-6-2-7-4(3)8;1-5(2,3)4/h2*1-2H,(H,6,7,8);(H2,1,2,3,4)
InChIKeyRPCRMCXPPVJQKT-UHFFFAOYSA-N
MW448.05 g/mol
LogP0.41
Rot. Bonds

About bis(5-bromo-1H-pyrimidin-6-one);sulfuric acid

bis(5-bromo-1H-pyrimidin-6-one);sulfuric acid (PubChem CID 56763835) has the molecular formula C8H8Br2N4O6S and a molecular weight of 448.05 g/mol. Its IUPAC name is bis(5-bromo-1H-pyrimidin-6-one);sulfuric acid.

Molecular Properties

Compound Namebis(5-bromo-1H-pyrimidin-6-one);sulfuric acid
PubChem CID56763835
Molecular FormulaC8H8Br2N4O6S
Molecular Weight448.05 g/mol
Exact Mass445.85
IUPAC Namebis(5-bromo-1H-pyrimidin-6-one);sulfuric acid
SMILESO=S(=O)(O)O.O=c1[nH]cncc1Br.O=c1[nH]cncc1Br
InChIInChI=1S/2C4H3BrN2O.H2O4S/c2*5-3-1-6-2-7-4(3)8;1-5(2,3)4/h2*1-2H,(H,6,7,8);(H2,1,2,3,4)
InChIKeyRPCRMCXPPVJQKT-UHFFFAOYSA-N
XLogP0.41
TPSA166.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.05
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(5-bromo-1H-pyrimidin-6-one);sulfuric acid?
The IUPAC name of bis(5-bromo-1H-pyrimidin-6-one);sulfuric acid (CID 56763835) is bis(5-bromo-1H-pyrimidin-6-one);sulfuric acid.
What is the SMILES notation for bis(5-bromo-1H-pyrimidin-6-one);sulfuric acid?
The canonical SMILES for bis(5-bromo-1H-pyrimidin-6-one);sulfuric acid is O=S(=O)(O)O.O=c1[nH]cncc1Br.O=c1[nH]cncc1Br.
What is the InChIKey of bis(5-bromo-1H-pyrimidin-6-one);sulfuric acid?
The InChIKey is RPCRMCXPPVJQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H3BrN2O.H2O4S/c2*5-3-1-6-2-7-4(3)8;1-5(2,3)4/h2*1-2H,(H,6,7,8);(H2,1,2,3,4).
What are the key properties of bis(5-bromo-1H-pyrimidin-6-one);sulfuric acid?
bis(5-bromo-1H-pyrimidin-6-one);sulfuric acid has a molecular weight of 448.05 g/mol, XLogP of 0.41, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-bromo-1H-pyrimidin-6-one);sulfuric acid is sourced from PubChem (CID 56763835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).