3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid

C10H13N3O4S — CID 43170686

IUPAC3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NCCC(=O)O
InChIInChI=1S/C10H13N3O4S/c1-5-7(8(16)11-4-3-6(14)15)9(18-2)13-10(17)12-5/h3-4H2,1-2H3,(H,11,16)(H,14,15)(H,12,13,17)
InChIKeyHAWOSUMOTRLXIV-UHFFFAOYSA-N
MW271.30 g/mol
LogP0.00
Rot. Bonds5

About 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid

3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid (PubChem CID 43170686) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
PubChem CID43170686
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NCCC(=O)O
InChIInChI=1S/C10H13N3O4S/c1-5-7(8(16)11-4-3-6(14)15)9(18-2)13-10(17)12-5/h3-4H2,1-2H3,(H,11,16)(H,14,15)(H,12,13,17)
InChIKeyHAWOSUMOTRLXIV-UHFFFAOYSA-N
XLogP0.00
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-difluoro-3-hydroxypropyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 104862857
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-(prop-2-enylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169281
4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169285
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
6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169952
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
CID 43170569
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
CID 43170860

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid (CID 43170686) is 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid is CSc1nc(=O)[nH]c(C)c1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The InChIKey is HAWOSUMOTRLXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-5-7(8(16)11-4-3-6(14)15)9(18-2)13-10(17)12-5/h3-4H2,1-2H3,(H,11,16)(H,14,15)(H,12,13,17).
What are the key properties of 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid has a molecular weight of 271.30 g/mol, XLogP of 0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 43170686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).