2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid

C10H14N2O4S — CID 607792

IUPAC2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCCCCc1c(O)nc(SCC(=O)O)[nH]c1=O
InChIInChI=1S/C10H14N2O4S/c1-2-3-4-6-8(15)11-10(12-9(6)16)17-5-7(13)14/h2-5H2,1H3,(H,13,14)(H2,11,12,15,16)
InChIKeySTRJVWIVSUGSBB-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.99
Rot. Bonds6

About 2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid

2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 607792) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID607792
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCCCCc1c(O)nc(SCC(=O)O)[nH]c1=O
InChIInChI=1S/C10H14N2O4S/c1-2-3-4-6-8(15)11-10(12-9(6)16)17-5-7(13)14/h2-5H2,1H3,(H,13,14)(H2,11,12,15,16)
InChIKeySTRJVWIVSUGSBB-UHFFFAOYSA-N
XLogP0.99
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid (CID 607792) is 2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid is CCCCc1c(O)nc(SCC(=O)O)[nH]c1=O.
What is the InChIKey of 2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is STRJVWIVSUGSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-2-3-4-6-8(15)11-10(12-9(6)16)17-5-7(13)14/h2-5H2,1H3,(H,13,14)(H2,11,12,15,16).
What are the key properties of 2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 258.30 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 607792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).