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

C10H14N2O3S — CID 105355347

IUPAC3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCc1nc(SC(C(=O)O)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C10H14N2O3S/c1-5(2)9(10(14)15)16-8-4-7(13)11-6(3)12-8/h4-5,9H,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyNMWZRIFKPZNASO-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.28
Rot. Bonds4

About 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 105355347) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID105355347
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCc1nc(SC(C(=O)O)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C10H14N2O3S/c1-5(2)9(10(14)15)16-8-4-7(13)11-6(3)12-8/h4-5,9H,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyNMWZRIFKPZNASO-UHFFFAOYSA-N
XLogP1.28
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 105355347) is 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is Cc1nc(SC(C(=O)O)C(C)C)cc(=O)[nH]1.
What is the InChIKey of 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is NMWZRIFKPZNASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-5(2)9(10(14)15)16-8-4-7(13)11-6(3)12-8/h4-5,9H,1-3H3,(H,14,15)(H,11,12,13).
What are the key properties of 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 105355347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).