4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

C10H12N2O4S — CID 102973769

IUPAC4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESCCOC(=O)CSCc1ncncc1C(=O)O
InChIInChI=1S/C10H12N2O4S/c1-2-16-9(13)5-17-4-8-7(10(14)15)3-11-6-12-8/h3,6H,2,4-5H2,1H3,(H,14,15)
InChIKeyFWVVBBUXKQUAOC-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.97
Rot. Bonds6

About 4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (PubChem CID 102973769) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
PubChem CID102973769
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESCCOC(=O)CSCc1ncncc1C(=O)O
InChIInChI=1S/C10H12N2O4S/c1-2-16-9(13)5-17-4-8-7(10(14)15)3-11-6-12-8/h3,6H,2,4-5H2,1H3,(H,14,15)
InChIKeyFWVVBBUXKQUAOC-UHFFFAOYSA-N
XLogP0.97
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[(4-ethoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973475
4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973843
4-(propoxymethyl)pyrimidine-5-carboxylic acid
CID 102973610
4-(furan-2-ylmethylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 102973750
4-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973726
4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973740
aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone
CID 131154697
4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974083
4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973523
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43618208
4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973493

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (CID 102973769) is 4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is CCOC(=O)CSCc1ncncc1C(=O)O.
What is the InChIKey of 4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The InChIKey is FWVVBBUXKQUAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-2-16-9(13)5-17-4-8-7(10(14)15)3-11-6-12-8/h3,6H,2,4-5H2,1H3,(H,14,15).
What are the key properties of 4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid has a molecular weight of 256.28 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).