5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid

C7H8BrN3O2S — CID 83867190

IUPAC5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid
SMILESCN(C)c1nc(=S)[nH]c(C(=O)O)c1Br
InChIInChI=1S/C7H8BrN3O2S/c1-11(2)5-3(8)4(6(12)13)9-7(14)10-5/h1-2H3,(H,12,13)(H,9,10,14)
InChIKeyWCTYFQAEYNGVKJ-UHFFFAOYSA-N
MW278.13 g/mol
LogP1.67
Rot. Bonds2

About 5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid

5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid (PubChem CID 83867190) has the molecular formula C7H8BrN3O2S and a molecular weight of 278.13 g/mol. Its IUPAC name is 5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid
PubChem CID83867190
Molecular FormulaC7H8BrN3O2S
Molecular Weight278.13 g/mol
Exact Mass276.95
IUPAC Name5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid
SMILESCN(C)c1nc(=S)[nH]c(C(=O)O)c1Br
InChIInChI=1S/C7H8BrN3O2S/c1-11(2)5-3(8)4(6(12)13)9-7(14)10-5/h1-2H3,(H,12,13)(H,9,10,14)
InChIKeyWCTYFQAEYNGVKJ-UHFFFAOYSA-N
XLogP1.67
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid (CID 83867190) is 5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid is CN(C)c1nc(=S)[nH]c(C(=O)O)c1Br.
What is the InChIKey of 5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
The InChIKey is WCTYFQAEYNGVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O2S/c1-11(2)5-3(8)4(6(12)13)9-7(14)10-5/h1-2H3,(H,12,13)(H,9,10,14).
What are the key properties of 5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid has a molecular weight of 278.13 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 83867190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).