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

C13H19N3O4S — CID 43623184

IUPACmethyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)c1c(SC)nc(=O)[nH]c1C)C(C)C
InChIInChI=1S/C13H19N3O4S/c1-6(2)9(12(18)20-4)15-10(17)8-7(3)14-13(19)16-11(8)21-5/h6,9H,1-5H3,(H,15,17)(H,14,16,19)
InChIKeyZHDZJNRHYHXMLV-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.73
Rot. Bonds5

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

methyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate (PubChem CID 43623184) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate
PubChem CID43623184
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Namemethyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)c1c(SC)nc(=O)[nH]c1C)C(C)C
InChIInChI=1S/C13H19N3O4S/c1-6(2)9(12(18)20-4)15-10(17)8-7(3)14-13(19)16-11(8)21-5/h6,9H,1-5H3,(H,15,17)(H,14,16,19)
InChIKeyZHDZJNRHYHXMLV-UHFFFAOYSA-N
XLogP0.73
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate
CID 56963943
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
4-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 43353350
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 43353511
3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43354084
3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 43356519
3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43467692
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43469482
methyl 2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetate
CID 43623299
methyl 2-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetate
CID 43623351
methyl 3-hydroxy-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoate
CID 43623521

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate (CID 43623184) is methyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate is COC(=O)C(NC(=O)c1c(SC)nc(=O)[nH]c1C)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate?
The InChIKey is ZHDZJNRHYHXMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-6(2)9(12(18)20-4)15-10(17)8-7(3)14-13(19)16-11(8)21-5/h6,9H,1-5H3,(H,15,17)(H,14,16,19).
What are the key properties of methyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate?
methyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate has a molecular weight of 313.38 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate is sourced from PubChem (CID 43623184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).