2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid

C11H14N2O3S — CID 114574146

IUPAC2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cc(=O)[nH]c(C2CC2)n1)C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-11(2,10(15)16)17-8-5-7(14)12-9(13-8)6-3-4-6/h5-6H,3-4H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyGJAMXDCOXYCPHB-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.60
Rot. Bonds4

About 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid

2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 114574146) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID114574146
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cc(=O)[nH]c(C2CC2)n1)C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-11(2,10(15)16)17-8-5-7(14)12-9(13-8)6-3-4-6/h5-6H,3-4H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyGJAMXDCOXYCPHB-UHFFFAOYSA-N
XLogP1.60
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354818
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354824
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354864
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355115
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355154
3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355347
methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
CID 113602935
3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 113706758
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573938
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573939
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573941
3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573942

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid (CID 114574146) is 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1cc(=O)[nH]c(C2CC2)n1)C(=O)O.
What is the InChIKey of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is GJAMXDCOXYCPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-11(2,10(15)16)17-8-5-7(14)12-9(13-8)6-3-4-6/h5-6H,3-4H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 114574146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).