4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C10H12N2O5S — CID 43352636

IUPAC4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCOC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C10H12N2O5S/c1-3-17-6(13)4-18-8-7(9(14)15)5(2)11-10(16)12-8/h3-4H2,1-2H3,(H,14,15)(H,11,12,16)
InChIKeyJVECPKRZRDTYMQ-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.43
Rot. Bonds5

About 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43352636) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43352636
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCOC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C10H12N2O5S/c1-3-17-6(13)4-18-8-7(9(14)15)5(2)11-10(16)12-8/h3-4H2,1-2H3,(H,14,15)(H,11,12,16)
InChIKeyJVECPKRZRDTYMQ-UHFFFAOYSA-N
XLogP0.43
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 6-methyl-4-(methylthio)-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 6852093
6-Methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
CID 16227725
6-Methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid hydrochloride
CID 71755853
ethyl 4-ethylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185962
Ethyl 4-((1-ethoxy-1-oxobutan-2-yl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 18584752
6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 43350679
4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 60922517
6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 61491330
6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 61492663
6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 63901218
6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 64554144
6-methyl-2-oxo-4-[2-(trifluoromethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 65804016

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43352636) is 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is CCOC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is JVECPKRZRDTYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-3-17-6(13)4-18-8-7(9(14)15)5(2)11-10(16)12-8/h3-4H2,1-2H3,(H,14,15)(H,11,12,16).
What are the key properties of 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 272.28 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43352636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).