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

C11H12N4O4S — CID 43169285

IUPAC4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(=O)NCCC#N)c1C(=O)O
InChIInChI=1S/C11H12N4O4S/c1-6-8(10(17)18)9(15-11(19)14-6)20-5-7(16)13-4-2-3-12/h2,4-5H2,1H3,(H,13,16)(H,17,18)(H,14,15,19)
InChIKeyVEYAVIOFERLXJW-UHFFFAOYSA-N
MW296.31 g/mol
LogP-0.10
Rot. Bonds6

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

4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169285) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43169285
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(=O)NCCC#N)c1C(=O)O
InChIInChI=1S/C11H12N4O4S/c1-6-8(10(17)18)9(15-11(19)14-6)20-5-7(16)13-4-2-3-12/h2,4-5H2,1H3,(H,13,16)(H,17,18)(H,14,15,19)
InChIKeyVEYAVIOFERLXJW-UHFFFAOYSA-N
XLogP-0.10
TPSA135.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 5-0.10
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
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
6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169280
6-methyl-2-oxo-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169281
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-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169295
4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169296
4-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169945

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43169285) is 4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCC(=O)NCCC#N)c1C(=O)O.
What is the InChIKey of 4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is VEYAVIOFERLXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-6-8(10(17)18)9(15-11(19)14-6)20-5-7(16)13-4-2-3-12/h2,4-5H2,1H3,(H,13,16)(H,17,18)(H,14,15,19).
What are the key properties of 4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 296.31 g/mol, XLogP of -0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).