1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid

C9H8N4O2S — CID 106973539

IUPAC1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid
SMILESCSc1cc(-n2cnc(C(=O)O)c2)ncn1
InChIInChI=1S/C9H8N4O2S/c1-16-8-2-7(10-4-11-8)13-3-6(9(14)15)12-5-13/h2-5H,1H3,(H,14,15)
InChIKeyUPHOLMMNKXUZFZ-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.08
Rot. Bonds3

About 1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid

1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid (PubChem CID 106973539) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid
PubChem CID106973539
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid
SMILESCSc1cc(-n2cnc(C(=O)O)c2)ncn1
InChIInChI=1S/C9H8N4O2S/c1-16-8-2-7(10-4-11-8)13-3-6(9(14)15)12-5-13/h2-5H,1H3,(H,14,15)
InChIKeyUPHOLMMNKXUZFZ-UHFFFAOYSA-N
XLogP1.08
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6-pyridin-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid
CID 94075528
1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid
CID 94672489
3,5-dimethyl-1-(6-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylic acid
CID 106973536
1-(3,5-dimethylphenyl)imidazole-4-carboxylic acid
CID 62057706
1-(2-methylpyrimidin-4-yl)imidazole-4-carboxylic acid
CID 63343046
1-(5,6-dimethylpyrazin-2-yl)imidazole-4-carboxylic acid
CID 114476938
1-(2,3,5,6-tetrafluorophenyl)imidazole-4-carboxylic acid
CID 107645974
[1-(6-piperidin-1-ylpyrimidin-4-yl)imidazol-4-yl]-pyrrolidin-1-ylmethanone
CID 53171940
1-(5-fluoropyrimidin-2-yl)imidazole-4-carboxylic acid
CID 104606538
1-(3,4-dimethylphenyl)imidazole-4-carboxylic acid
CID 23444996
1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid
CID 94075538
1-(6-methylthieno[2,3-d]pyrimidin-4-yl)imidazole-4-carboxylic acid
CID 63617898

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid (CID 106973539) is 1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid is CSc1cc(-n2cnc(C(=O)O)c2)ncn1.
What is the InChIKey of 1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid?
The InChIKey is UPHOLMMNKXUZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c1-16-8-2-7(10-4-11-8)13-3-6(9(14)15)12-5-13/h2-5H,1H3,(H,14,15).
What are the key properties of 1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid?
1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid has a molecular weight of 236.26 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfanylpyrimidin-4-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 106973539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).