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

C12H17N3O4S — CID 43350646

IUPAC6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(=O)N(C)C(C)C)c1C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-6(2)15(4)8(16)5-20-10-9(11(17)18)7(3)13-12(19)14-10/h6H,5H2,1-4H3,(H,17,18)(H,13,14,19)
InChIKeyCYRHNBUSDCABNR-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.74
Rot. Bonds5

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

6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350646) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43350646
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(=O)N(C)C(C)C)c1C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-6(2)15(4)8(16)5-20-10-9(11(17)18)7(3)13-12(19)14-10/h6H,5H2,1-4H3,(H,17,18)(H,13,14,19)
InChIKeyCYRHNBUSDCABNR-UHFFFAOYSA-N
XLogP0.74
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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
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
methyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839173
methyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839175
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
6-methyl-2-oxo-4-[1-oxo-1-(propylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169272

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43350646) is 6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCC(=O)N(C)C(C)C)c1C(=O)O.
What is the InChIKey of 6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is CYRHNBUSDCABNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-6(2)15(4)8(16)5-20-10-9(11(17)18)7(3)13-12(19)14-10/h6H,5H2,1-4H3,(H,17,18)(H,13,14,19).
What are the key properties of 6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).