2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

C11H16N2O4S — CID 64604729

IUPAC2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCOCCC(C)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C11H16N2O4S/c1-8(4-6-17-2)13-5-3-9(14)12-11(13)18-7-10(15)16/h3,5,8H,4,6-7H2,1-2H3,(H,15,16)
InChIKeyXRQPNDRYHNQZDW-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.02
Rot. Bonds7

About 2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 64604729) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID64604729
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCOCCC(C)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C11H16N2O4S/c1-8(4-6-17-2)13-5-3-9(14)12-11(13)18-7-10(15)16/h3,5,8H,4,6-7H2,1-2H3,(H,15,16)
InChIKeyXRQPNDRYHNQZDW-UHFFFAOYSA-N
XLogP1.02
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid
CID 62403638
2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid
CID 63292054
2-[1-(1-morpholin-4-ylpropan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404524
2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62405048
2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403816
2-[3-(4-methoxybutan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 81141390
2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 64604078
2-[1-(2-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404880
2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62407401
2-[[4-(4-methoxybutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64605295
2-[1-(4-fluoro-3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 114840818
2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62405043

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 64604729) is 2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is COCCC(C)n1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is XRQPNDRYHNQZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-8(4-6-17-2)13-5-3-9(14)12-11(13)18-7-10(15)16/h3,5,8H,4,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 272.33 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64604729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).