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

C10H14N2O3S — CID 105354864

IUPAC2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCc1nc(SC(CC)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C10H14N2O3S/c1-3-6(10(14)15)16-9-5-8(13)11-7(4-2)12-9/h5-6H,3-4H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyNKKKVEZGVSCIGN-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.29
Rot. Bonds5

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

2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 105354864) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID105354864
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCc1nc(SC(CC)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C10H14N2O3S/c1-3-6(10(14)15)16-9-5-8(13)11-7(4-2)12-9/h5-6H,3-4H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyNKKKVEZGVSCIGN-UHFFFAOYSA-N
XLogP1.29
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355055
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
2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 113602926
methyl 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoate
CID 113602934
3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 113706758
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573938
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573939
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573941

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 105354864) is 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is CCc1nc(SC(CC)C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is NKKKVEZGVSCIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-3-6(10(14)15)16-9-5-8(13)11-7(4-2)12-9/h5-6H,3-4H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 105354864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).