4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C12H13N3O5S — CID 43169943

IUPAC4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCN2C(=O)CCC2=O)c1C(=O)O
InChIInChI=1S/C12H13N3O5S/c1-6-9(11(18)19)10(14-12(20)13-6)21-5-4-15-7(16)2-3-8(15)17/h2-5H2,1H3,(H,18,19)(H,13,14,20)
InChIKeyDBJAYNZSMOQYQX-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.02
Rot. Bonds5

About 4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169943) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43169943
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCN2C(=O)CCC2=O)c1C(=O)O
InChIInChI=1S/C12H13N3O5S/c1-6-9(11(18)19)10(14-12(20)13-6)21-5-4-15-7(16)2-3-8(15)17/h2-5H2,1H3,(H,18,19)(H,13,14,20)
InChIKeyDBJAYNZSMOQYQX-UHFFFAOYSA-N
XLogP0.02
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169280
4-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169292
4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169294
4-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169945
4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169947
4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43309393
4-[1-(diethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350616
6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43350617
4-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350618

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43169943) is 4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCN2C(=O)CCC2=O)c1C(=O)O.
What is the InChIKey of 4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is DBJAYNZSMOQYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-6-9(11(18)19)10(14-12(20)13-6)21-5-4-15-7(16)2-3-8(15)17/h2-5H2,1H3,(H,18,19)(H,13,14,20).
What are the key properties of 4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).