2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate

C5H8BrN3O5S — CID 139062630

IUPAC2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate
SMILESCc1[nH+]c(N)[nH]c(=O)c1Br.O=S(=O)([O-])O
InChIInChI=1S/C5H6BrN3O.H2O4S/c1-2-3(6)4(10)9-5(7)8-2;1-5(2,3)4/h1H3,(H3,7,8,9,10);(H2,1,2,3,4)
InChIKeyKYMWYICREYHZHM-UHFFFAOYSA-N
MW302.11 g/mol
LogP-1.15
Rot. Bonds

About 2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate

2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate (PubChem CID 139062630) has the molecular formula C5H8BrN3O5S and a molecular weight of 302.11 g/mol. Its IUPAC name is 2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate.

Molecular Properties

Compound Name2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate
PubChem CID139062630
Molecular FormulaC5H8BrN3O5S
Molecular Weight302.11 g/mol
Exact Mass300.94
IUPAC Name2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate
SMILESCc1[nH+]c(N)[nH]c(=O)c1Br.O=S(=O)([O-])O
InChIInChI=1S/C5H6BrN3O.H2O4S/c1-2-3(6)4(10)9-5(7)8-2;1-5(2,3)4/h1H3,(H3,7,8,9,10);(H2,1,2,3,4)
InChIKeyKYMWYICREYHZHM-UHFFFAOYSA-N
XLogP-1.15
TPSA150.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate?
The IUPAC name of 2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate (CID 139062630) is 2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate.
What is the SMILES notation for 2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate?
The canonical SMILES for 2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate is Cc1[nH+]c(N)[nH]c(=O)c1Br.O=S(=O)([O-])O.
What is the InChIKey of 2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate?
The InChIKey is KYMWYICREYHZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O.H2O4S/c1-2-3(6)4(10)9-5(7)8-2;1-5(2,3)4/h1H3,(H3,7,8,9,10);(H2,1,2,3,4).
What are the key properties of 2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate?
2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate has a molecular weight of 302.11 g/mol, XLogP of -1.15, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-4-methyl-1H-pyrimidin-3-ium-6-one;hydrogen sulfate is sourced from PubChem (CID 139062630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).