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

C10H14N2O3S — CID 114573949

IUPAC2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(Sc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-5(2)9-11-7(13)4-8(12-9)16-6(3)10(14)15/h4-6H,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyBKZFVROGPYUATO-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.46
Rot. Bonds4

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

2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 114573949) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID114573949
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(Sc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-5(2)9-11-7(13)4-8(12-9)16-6(3)10(14)15/h4-6H,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyBKZFVROGPYUATO-UHFFFAOYSA-N
XLogP1.46
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-methylsulfanyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 133681990
methyl 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
CID 173547629
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
4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 107771100
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 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 114573949) is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is CC(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]propanoic acid?
The InChIKey is BKZFVROGPYUATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-5(2)9-11-7(13)4-8(12-9)16-6(3)10(14)15/h4-6H,1-3H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.46, 4 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]propanoic acid is sourced from PubChem (CID 114573949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).