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

C12H17N3O4S — CID 65218164

IUPAC2-[[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-4-7(11(17)18)5-13-9(16)8-6(2)14-12(19)15-10(8)20-3/h7H,4-5H2,1-3H3,(H,13,16)(H,17,18)(H,14,15,19)
InChIKeyOGLGSYLAQOCSDS-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.64
Rot. Bonds6

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

2-[[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]methyl]butanoic acid (PubChem CID 65218164) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]methyl]butanoic acid
PubChem CID65218164
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-4-7(11(17)18)5-13-9(16)8-6(2)14-12(19)15-10(8)20-3/h7H,4-5H2,1-3H3,(H,13,16)(H,17,18)(H,14,15,19)
InChIKeyOGLGSYLAQOCSDS-UHFFFAOYSA-N
XLogP0.64
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]methyl]butanoic acid (CID 65218164) is 2-[[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O.
What is the InChIKey of 2-[[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]methyl]butanoic acid?
The InChIKey is OGLGSYLAQOCSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-4-7(11(17)18)5-13-9(16)8-6(2)14-12(19)15-10(8)20-3/h7H,4-5H2,1-3H3,(H,13,16)(H,17,18)(H,14,15,19).
What are the key properties of 2-[[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]methyl]butanoic acid?
2-[[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]methyl]butanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65218164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).