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

C9H12N2O4S — CID 741867

IUPAC2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCC(C)c1c(O)nc(SCC(=O)O)[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-4(2)6-7(14)10-9(11-8(6)15)16-3-5(12)13/h4H,3H2,1-2H3,(H,12,13)(H2,10,11,14,15)
InChIKeyLMAAQXIRMQYYOZ-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.78
Rot. Bonds4

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

2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 741867) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID741867
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCC(C)c1c(O)nc(SCC(=O)O)[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-4(2)6-7(14)10-9(11-8(6)15)16-3-5(12)13/h4H,3H2,1-2H3,(H,12,13)(H2,10,11,14,15)
InChIKeyLMAAQXIRMQYYOZ-UHFFFAOYSA-N
XLogP0.78
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid (CID 741867) is 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid is CC(C)c1c(O)nc(SCC(=O)O)[nH]c1=O.
What is the InChIKey of 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is LMAAQXIRMQYYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-4(2)6-7(14)10-9(11-8(6)15)16-3-5(12)13/h4H,3H2,1-2H3,(H,12,13)(H2,10,11,14,15).
What are the key properties of 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 244.27 g/mol, XLogP of 0.78, 4 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-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 741867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).