3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

C11H14N2O3S — CID 114574096

IUPAC3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C11H14N2O3S/c1-6(4-10(15)16)17-9-5-8(14)12-11(13-9)7-2-3-7/h5-7H,2-4H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyGOSBPLUMMCULKA-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.60
Rot. Bonds5

About 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 114574096) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID114574096
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C11H14N2O3S/c1-6(4-10(15)16)17-9-5-8(14)12-11(13-9)7-2-3-7/h5-7H,2-4H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyGOSBPLUMMCULKA-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid with MolForge

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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-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355055
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
2-cyclopropyl-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771078
2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 113602926
2-[1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 113602927
methyl 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoate
CID 113602934
methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
CID 113602935

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 114574096) is 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is CC(CC(=O)O)Sc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is GOSBPLUMMCULKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-6(4-10(15)16)17-9-5-8(14)12-11(13-9)7-2-3-7/h5-7H,2-4H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 114574096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).