2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid

C10H16N2O3S — CID 87214307

IUPAC2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid
SMILESCCCC(C(=O)O)C1=C(C)NC(S)NC1=O
InChIInChI=1S/C10H16N2O3S/c1-3-4-6(9(14)15)7-5(2)11-10(16)12-8(7)13/h6,10-11,16H,3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyVZIQZENXLWKIGI-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.69
Rot. Bonds4

About 2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid

2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid (PubChem CID 87214307) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid.

Molecular Properties

Compound Name2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid
PubChem CID87214307
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid
SMILESCCCC(C(=O)O)C1=C(C)NC(S)NC1=O
InChIInChI=1S/C10H16N2O3S/c1-3-4-6(9(14)15)7-5(2)11-10(16)12-8(7)13/h6,10-11,16H,3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyVZIQZENXLWKIGI-UHFFFAOYSA-N
XLogP0.69
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid?
The IUPAC name of 2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid (CID 87214307) is 2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid.
What is the SMILES notation for 2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid?
The canonical SMILES for 2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid is CCCC(C(=O)O)C1=C(C)NC(S)NC1=O.
What is the InChIKey of 2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid?
The InChIKey is VZIQZENXLWKIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-3-4-6(9(14)15)7-5(2)11-10(16)12-8(7)13/h6,10-11,16H,3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid?
2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid has a molecular weight of 244.32 g/mol, XLogP of 0.69, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid is sourced from PubChem (CID 87214307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).