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

C9H10N2O3S — CID 114573961

IUPAC2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C9H10N2O3S/c12-6-3-7(15-4-8(13)14)11-9(10-6)5-1-2-5/h3,5H,1-2,4H2,(H,13,14)(H,10,11,12)
InChIKeyUAADBOUUOMYBPF-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.82
Rot. Bonds4

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

2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (PubChem CID 114573961) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
PubChem CID114573961
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C9H10N2O3S/c12-6-3-7(15-4-8(13)14)11-9(10-6)5-1-2-5/h3,5H,1-2,4H2,(H,13,14)(H,10,11,12)
InChIKeyUAADBOUUOMYBPF-UHFFFAOYSA-N
XLogP0.82
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.82
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-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
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
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573939
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573941
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573948

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (CID 114573961) is 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is O=C(O)CSc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The InChIKey is UAADBOUUOMYBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c12-6-3-7(15-4-8(13)14)11-9(10-6)5-1-2-5/h3,5H,1-2,4H2,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid has a molecular weight of 226.26 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is sourced from PubChem (CID 114573961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).