6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid

C12H13N3O4S — CID 43350617

IUPAC6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESC#CCNC(=O)C(C)Sc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H13N3O4S/c1-4-5-13-9(16)7(3)20-10-8(11(17)18)6(2)14-12(19)15-10/h1,7H,5H2,2-3H3,(H,13,16)(H,17,18)(H,14,15,19)
InChIKeyGNVORNRQORRKNR-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.01
Rot. Bonds5

About 6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid

6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350617) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
PubChem CID43350617
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESC#CCNC(=O)C(C)Sc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H13N3O4S/c1-4-5-13-9(16)7(3)20-10-8(11(17)18)6(2)14-12(19)15-10/h1,7H,5H2,2-3H3,(H,13,16)(H,17,18)(H,14,15,19)
InChIKeyGNVORNRQORRKNR-UHFFFAOYSA-N
XLogP0.01
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43352671
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-[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
6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169283
4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169285

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid (CID 43350617) is 6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid is C#CCNC(=O)C(C)Sc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid?
The InChIKey is GNVORNRQORRKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-4-5-13-9(16)7(3)20-10-8(11(17)18)6(2)14-12(19)15-10/h1,7H,5H2,2-3H3,(H,13,16)(H,17,18)(H,14,15,19).
What are the key properties of 6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).