5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid

C11H11N3O2S — CID 77090468

IUPAC5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid
SMILESCNc1cc(C)nc(-c2ccc(C(=O)O)s2)n1
InChIInChI=1S/C11H11N3O2S/c1-6-5-9(12-2)14-10(13-6)7-3-4-8(17-7)11(15)16/h3-5H,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyBWBCWQBNDGGWJM-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.25
Rot. Bonds3

About 5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid

5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid (PubChem CID 77090468) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid
PubChem CID77090468
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid
SMILESCNc1cc(C)nc(-c2ccc(C(=O)O)s2)n1
InChIInChI=1S/C11H11N3O2S/c1-6-5-9(12-2)14-10(13-6)7-3-4-8(17-7)11(15)16/h3-5H,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyBWBCWQBNDGGWJM-UHFFFAOYSA-N
XLogP2.25
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid (CID 77090468) is 5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid is CNc1cc(C)nc(-c2ccc(C(=O)O)s2)n1.
What is the InChIKey of 5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid?
The InChIKey is BWBCWQBNDGGWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-6-5-9(12-2)14-10(13-6)7-3-4-8(17-7)11(15)16/h3-5H,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid?
5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid has a molecular weight of 249.30 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 77090468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).