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

C11H15N3O4S — CID 43309393

IUPAC4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCN(C)C(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C11H15N3O4S/c1-4-14(3)7(15)5-19-9-8(10(16)17)6(2)12-11(18)13-9/h4-5H2,1-3H3,(H,16,17)(H,12,13,18)
InChIKeyCKZAJCXMUBUDDO-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.35
Rot. Bonds5

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

4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43309393) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43309393
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCN(C)C(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C11H15N3O4S/c1-4-14(3)7(15)5-19-9-8(10(16)17)6(2)12-11(18)13-9/h4-5H2,1-3H3,(H,16,17)(H,12,13,18)
InChIKeyCKZAJCXMUBUDDO-UHFFFAOYSA-N
XLogP0.35
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-Methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
CID 16227725
6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43352671
4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 80698478
4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 81107372
methyl 4-(2-acetamidoethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 8414291
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
6-methyl-4-(2-methylpropylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169267
4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169268
6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169269
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43309393) is 4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is CCN(C)C(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is CKZAJCXMUBUDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-4-14(3)7(15)5-19-9-8(10(16)17)6(2)12-11(18)13-9/h4-5H2,1-3H3,(H,16,17)(H,12,13,18).
What are the key properties of 4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43309393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).