4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C12H17N3O5S — CID 43350628

IUPAC4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOCCNC(=O)C(C)Sc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-6-8(11(17)18)10(15-12(19)14-6)21-7(2)9(16)13-4-5-20-3/h7H,4-5H2,1-3H3,(H,13,16)(H,17,18)(H,14,15,19)
InChIKeyGEBAFCBYBROWKY-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.02
Rot. Bonds7

About 4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350628) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43350628
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOCCNC(=O)C(C)Sc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-6-8(11(17)18)10(15-12(19)14-6)21-7(2)9(16)13-4-5-20-3/h7H,4-5H2,1-3H3,(H,13,16)(H,17,18)(H,14,15,19)
InChIKeyGEBAFCBYBROWKY-UHFFFAOYSA-N
XLogP0.02
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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
Ethyl 4-((2-((2-ethoxy-2-oxoethyl)amino)-2-oxoethyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585618
Ethyl 6-methyl-4-((2-morpholino-2-oxoethyl)thio)-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585628
methyl 4-(2-acetamidoethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 8414291
methyl 4-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 25533671
methyl 6-methyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839084
methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839087
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 6-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839167
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43350628) is 4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is COCCNC(=O)C(C)Sc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is GEBAFCBYBROWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-6-8(11(17)18)10(15-12(19)14-6)21-7(2)9(16)13-4-5-20-3/h7H,4-5H2,1-3H3,(H,13,16)(H,17,18)(H,14,15,19).
What are the key properties of 4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).