2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

C9H12N2O3S — CID 105355055

IUPAC2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1cc(=O)[nH]c(C)n1)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-3-6(9(13)14)15-8-4-7(12)10-5(2)11-8/h4,6H,3H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyMVAXURVQQWMIMA-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.03
Rot. Bonds4

About 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 105355055) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID105355055
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1cc(=O)[nH]c(C)n1)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-3-6(9(13)14)15-8-4-7(12)10-5(2)11-8/h4,6H,3H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyMVAXURVQQWMIMA-UHFFFAOYSA-N
XLogP1.03
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-Amino-6-oxo-1,6-dihydropyrimidin-2-YL)thio]propanoic acid
CID 135416136
2-((6-Amino-4-oxo-1,4-dihydropyrimidin-2-yl)thio)propanoic acid
CID 135435215
methyl 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
CID 173547629
4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one
CID 65129460
2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one
CID 65136797
2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354805
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354818
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354824
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354864
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355115
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355154
3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355347

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 105355055) is 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is CCC(Sc1cc(=O)[nH]c(C)n1)C(=O)O.
What is the InChIKey of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is MVAXURVQQWMIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-3-6(9(13)14)15-8-4-7(12)10-5(2)11-8/h4,6H,3H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 105355055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).