2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid

C11H14N2O3S — CID 135417004

IUPAC2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESC=C(C)CSc1nc(C)c(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C11H14N2O3S/c1-6(2)5-17-11-12-7(3)8(4-9(14)15)10(16)13-11/h1,4-5H2,2-3H3,(H,14,15)(H,12,13,16)
InChIKeyAAAHIZLNVFXFGF-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.37
Rot. Bonds5

About 2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid

2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 135417004) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID135417004
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESC=C(C)CSc1nc(C)c(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C11H14N2O3S/c1-6(2)5-17-11-12-7(3)8(4-9(14)15)10(16)13-11/h1,4-5H2,2-3H3,(H,14,15)(H,12,13,16)
InChIKeyAAAHIZLNVFXFGF-UHFFFAOYSA-N
XLogP1.37
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 135417004) is 2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid is C=C(C)CSc1nc(C)c(CC(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is AAAHIZLNVFXFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-6(2)5-17-11-12-7(3)8(4-9(14)15)10(16)13-11/h1,4-5H2,2-3H3,(H,14,15)(H,12,13,16).
What are the key properties of 2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 254.31 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 135417004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).