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

C11H16N2O3S — CID 114574094

IUPAC3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C11H16N2O3S/c1-6(2)11-12-8(14)5-9(13-11)17-7(3)4-10(15)16/h5-7H,4H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyGBKNBVYAKZWWNN-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.85
Rot. Bonds5

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

3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 114574094) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID114574094
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C11H16N2O3S/c1-6(2)11-12-8(14)5-9(13-11)17-7(3)4-10(15)16/h5-7H,4H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyGBKNBVYAKZWWNN-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 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid with MolForge

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Related Compounds

methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574104
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574093
4-(2-hydroxyethylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 114578899
4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 114574045
2-ethyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136959297
4-methyl-2-propan-2-yl-(2,4,5,6-13C4)1H-pyrimidin-6-one
CID 175903663
3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 137015758
3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid
CID 66113690
2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid
CID 137007417
methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574109
3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid
CID 66113022
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid
CID 136959248

Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 114574094) is 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is CC(CC(=O)O)Sc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is GBKNBVYAKZWWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-6(2)11-12-8(14)5-9(13-11)17-7(3)4-10(15)16/h5-7H,4H2,1-3H3,(H,15,16)(H,12,13,14).
What are the key properties of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
3-[(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 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 114574094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).