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

C11H15N3O5S — CID 43169950

IUPAC4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOCCNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C11H15N3O5S/c1-6-8(10(16)17)9(14-11(18)13-6)20-5-7(15)12-3-4-19-2/h3-5H2,1-2H3,(H,12,15)(H,16,17)(H,13,14,18)
InChIKeyJSIQNMVCZOGTRN-UHFFFAOYSA-N
MW301.32 g/mol
LogP-0.37
Rot. Bonds7

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

4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169950) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43169950
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOCCNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C11H15N3O5S/c1-6-8(10(16)17)9(14-11(18)13-6)20-5-7(15)12-3-4-19-2/h3-5H2,1-2H3,(H,12,15)(H,16,17)(H,13,14,18)
InChIKeyJSIQNMVCZOGTRN-UHFFFAOYSA-N
XLogP-0.37
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43352671
Ethyl 4-((2-((2-ethoxy-2-oxoethyl)amino)-2-oxoethyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585618
Ethyl 6-methyl-4-((2-morpholino-2-oxoethyl)thio)-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585628
methyl 4-(2-acetamidoethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 8414291
methyl 4-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 25533671
methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 38839152
methyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839164
methyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 39969078
6-methyl-4-[1-(methylamino)-1-oxopropan-2-yl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169270
6-methyl-2-oxo-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169271
6-methyl-2-oxo-4-[1-oxo-1-(propylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169272
6-methyl-2-oxo-4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169273

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43169950) is 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is COCCNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is JSIQNMVCZOGTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-6-8(10(16)17)9(14-11(18)13-6)20-5-7(15)12-3-4-19-2/h3-5H2,1-2H3,(H,12,15)(H,16,17)(H,13,14,18).
What are the key properties of 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of -0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).