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

C11H16N2O3S — CID 105354818

IUPAC2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-4-7(11(15)16)17-9-5-8(14)12-10(13-9)6(2)3/h5-7H,4H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyICBVSYIJIJIMOU-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.85
Rot. Bonds5

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

2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 105354818) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID105354818
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-4-7(11(15)16)17-9-5-8(14)12-10(13-9)6(2)3/h5-7H,4H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyICBVSYIJIJIMOU-UHFFFAOYSA-N
XLogP1.85
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 107771100
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 105354818) is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is CCC(Sc1cc(=O)[nH]c(C(C)C)n1)C(=O)O.
What is the InChIKey of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is ICBVSYIJIJIMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-4-7(11(15)16)17-9-5-8(14)12-10(13-9)6(2)3/h5-7H,4H2,1-3H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 105354818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).