4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid

C10H12N2O6S — CID 102974089

IUPAC4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid
SMILESCOC(=O)CCS(=O)(=O)Cc1ncncc1C(=O)O
InChIInChI=1S/C10H12N2O6S/c1-18-9(13)2-3-19(16,17)5-8-7(10(14)15)4-11-6-12-8/h4,6H,2-3,5H2,1H3,(H,14,15)
InChIKeyWNUXMDVVPFQELA-UHFFFAOYSA-N
MW288.28 g/mol
LogP-0.35
Rot. Bonds6

About 4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid

4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid (PubChem CID 102974089) has the molecular formula C10H12N2O6S and a molecular weight of 288.28 g/mol. Its IUPAC name is 4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid
PubChem CID102974089
Molecular FormulaC10H12N2O6S
Molecular Weight288.28 g/mol
Exact Mass288.04
IUPAC Name4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid
SMILESCOC(=O)CCS(=O)(=O)Cc1ncncc1C(=O)O
InChIInChI=1S/C10H12N2O6S/c1-18-9(13)2-3-19(16,17)5-8-7(10(14)15)4-11-6-12-8/h4,6H,2-3,5H2,1H3,(H,14,15)
InChIKeyWNUXMDVVPFQELA-UHFFFAOYSA-N
XLogP-0.35
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974083
4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974078
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974062
4-(propoxymethyl)pyrimidine-5-carboxylic acid
CID 102973610
4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974092
4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973769
4-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103245311
methyl 3-ethylsulfonylpropanoate
CID 19377555
4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid
CID 102974070
4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103256249
4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid
CID 102973700

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid (CID 102974089) is 4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid is COC(=O)CCS(=O)(=O)Cc1ncncc1C(=O)O.
What is the InChIKey of 4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid?
The InChIKey is WNUXMDVVPFQELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6S/c1-18-9(13)2-3-19(16,17)5-8-7(10(14)15)4-11-6-12-8/h4,6H,2-3,5H2,1H3,(H,14,15).
What are the key properties of 4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid?
4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid has a molecular weight of 288.28 g/mol, XLogP of -0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).