5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid

C12H12N2O3S — CID 654912

IUPAC5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cc(C)nc(SCc2ccc(C(=O)O)o2)n1
InChIInChI=1S/C12H12N2O3S/c1-7-5-8(2)14-12(13-7)18-6-9-3-4-10(17-9)11(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyHWENPASLBBETFY-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.68
Rot. Bonds4

About 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid

5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 654912) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID654912
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cc(C)nc(SCc2ccc(C(=O)O)o2)n1
InChIInChI=1S/C12H12N2O3S/c1-7-5-8(2)14-12(13-7)18-6-9-3-4-10(17-9)11(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyHWENPASLBBETFY-UHFFFAOYSA-N
XLogP2.68
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid (CID 654912) is 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid is Cc1cc(C)nc(SCc2ccc(C(=O)O)o2)n1.
What is the InChIKey of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is HWENPASLBBETFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7-5-8(2)14-12(13-7)18-6-9-3-4-10(17-9)11(15)16/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 654912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).