5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid

C10H10BrN7O4S — CID 137352535

IUPAC5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid
SMILESNc1nc(-n2cccn2)nc(-n2cccn2)c1Br.O=S(=O)(O)O
InChIInChI=1S/C10H8BrN7.H2O4S/c11-7-8(12)15-10(18-6-2-4-14-18)16-9(7)17-5-1-3-13-17;1-5(2,3)4/h1-6H,(H2,12,15,16);(H2,1,2,3,4)
InChIKeyXBLPBJCSEWBOBF-UHFFFAOYSA-N
MW404.21 g/mol
LogP0.54
Rot. Bonds2

About 5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid

5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid (PubChem CID 137352535) has the molecular formula C10H10BrN7O4S and a molecular weight of 404.21 g/mol. Its IUPAC name is 5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid.

Molecular Properties

Compound Name5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid
PubChem CID137352535
Molecular FormulaC10H10BrN7O4S
Molecular Weight404.21 g/mol
Exact Mass402.97
IUPAC Name5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid
SMILESNc1nc(-n2cccn2)nc(-n2cccn2)c1Br.O=S(=O)(O)O
InChIInChI=1S/C10H8BrN7.H2O4S/c11-7-8(12)15-10(18-6-2-4-14-18)16-9(7)17-5-1-3-13-17;1-5(2,3)4/h1-6H,(H2,12,15,16);(H2,1,2,3,4)
InChIKeyXBLPBJCSEWBOBF-UHFFFAOYSA-N
XLogP0.54
TPSA162.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid?
The IUPAC name of 5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid (CID 137352535) is 5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid.
What is the SMILES notation for 5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid?
The canonical SMILES for 5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid is Nc1nc(-n2cccn2)nc(-n2cccn2)c1Br.O=S(=O)(O)O.
What is the InChIKey of 5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid?
The InChIKey is XBLPBJCSEWBOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN7.H2O4S/c11-7-8(12)15-10(18-6-2-4-14-18)16-9(7)17-5-1-3-13-17;1-5(2,3)4/h1-6H,(H2,12,15,16);(H2,1,2,3,4).
What are the key properties of 5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid?
5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid has a molecular weight of 404.21 g/mol, XLogP of 0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine;sulfuric acid is sourced from PubChem (CID 137352535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).