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

C9H12N2O4S — CID 741869

IUPAC2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCCCc1c(O)nc(SCC(=O)O)[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-2-3-5-7(14)10-9(11-8(5)15)16-4-6(12)13/h2-4H2,1H3,(H,12,13)(H2,10,11,14,15)
InChIKeyKBUQJVWITUTFKU-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.60
Rot. Bonds5

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

2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 741869) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID741869
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCCCc1c(O)nc(SCC(=O)O)[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-2-3-5-7(14)10-9(11-8(5)15)16-4-6(12)13/h2-4H2,1H3,(H,12,13)(H2,10,11,14,15)
InChIKeyKBUQJVWITUTFKU-UHFFFAOYSA-N
XLogP0.60
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic Acid
CID 1948729
4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 1073942
[(5-Hexyl-4,6-dihydroxypyrimidin-2-yl)sulfanyl]acetic acid
CID 1953474
2-(2-Dipropylamino-ethylsulfanyl)-6-hydroxy-5-propyl-3H-pyrimidin-4-one
CID 6603661
2-(2-Diethylamino-ethylsulfanyl)-6-hydroxy-5-propyl-3H-pyrimidin-4-one
CID 9549333
(5-Butyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylthio)-acetic acid
CID 607792
Stk561813
CID 652951
3-(5-Butyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-propionic acid
CID 1965636
(4-Hydroxy-5-isopropyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid
CID 741867
3-[(4,6-Dihydroxy-5-propylpyrimidin-2-yl)sulfanyl]propanoic acid
CID 949209
5-sec-butyl-2-(ethylthio)-6-hydroxy-4(3H)-pyrimidinone
CID 2843976
2-((2-(dimethylamino)ethyl)thio)-6-hydroxy-5-propylpyrimidin-4(3H)-one hydrochloride
CID 2879325

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid (CID 741869) is 2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid is CCCc1c(O)nc(SCC(=O)O)[nH]c1=O.
What is the InChIKey of 2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is KBUQJVWITUTFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-2-3-5-7(14)10-9(11-8(5)15)16-4-6(12)13/h2-4H2,1H3,(H,12,13)(H2,10,11,14,15).
What are the key properties of 2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 244.27 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 741869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).