2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid

C9H12N2O3S — CID 135511552

IUPAC2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
SMILESCCSc1nc(C)c(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-3-15-9-10-5(2)6(4-7(12)13)8(14)11-9/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKeySFWHLXMGUPJZPD-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.82
Rot. Bonds4

About 2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid

2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid (PubChem CID 135511552) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
PubChem CID135511552
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
SMILESCCSc1nc(C)c(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-3-15-9-10-5(2)6(4-7(12)13)8(14)11-9/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKeySFWHLXMGUPJZPD-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid (CID 135511552) is 2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid is CCSc1nc(C)c(CC(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is SFWHLXMGUPJZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-3-15-9-10-5(2)6(4-7(12)13)8(14)11-9/h3-4H2,1-2H3,(H,12,13)(H,10,11,14).
What are the key properties of 2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 228.27 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 135511552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).