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

C11H14N2O3S — CID 114574064

IUPAC3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1cc(=O)[nH]c(C2CC2)n1)C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-6(11(15)16)5-17-9-4-8(14)12-10(13-9)7-2-3-7/h4,6-7H,2-3,5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyIRSXGFIFCUWEDR-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.46
Rot. Bonds5

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

3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 114574064) 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]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID114574064
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1cc(=O)[nH]c(C2CC2)n1)C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-6(11(15)16)5-17-9-4-8(14)12-10(13-9)7-2-3-7/h4,6-7H,2-3,5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyIRSXGFIFCUWEDR-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
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-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-acetamido-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 107768405
2-cyclopropyl-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771078
(2R)-2-acetamido-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 107775213
2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 113602926
methyl 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoate
CID 113602934

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid (CID 114574064) is 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid is CC(CSc1cc(=O)[nH]c(C2CC2)n1)C(=O)O.
What is the InChIKey of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is IRSXGFIFCUWEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-6(11(15)16)5-17-9-4-8(14)12-10(13-9)7-2-3-7/h4,6-7H,2-3,5H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.46, 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]-2-methylpropanoic acid is sourced from PubChem (CID 114574064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).