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

C10H12N2O3S — CID 114573941

IUPAC3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C10H12N2O3S/c13-7-5-8(16-4-3-9(14)15)12-10(11-7)6-1-2-6/h5-6H,1-4H2,(H,14,15)(H,11,12,13)
InChIKeyWGIBMQIJSWWBIO-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.21
Rot. Bonds5

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

3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 114573941) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID114573941
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C10H12N2O3S/c13-7-5-8(16-4-3-9(14)15)12-10(11-7)6-1-2-6/h5-6H,1-4H2,(H,14,15)(H,11,12,13)
InChIKeyWGIBMQIJSWWBIO-UHFFFAOYSA-N
XLogP1.21
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid with MolForge

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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-cyclopropyl-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771078
2-[1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 113602927
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 114573941) is 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is O=C(O)CCSc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is WGIBMQIJSWWBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c13-7-5-8(16-4-3-9(14)15)12-10(11-7)6-1-2-6/h5-6H,1-4H2,(H,14,15)(H,11,12,13).
What are the key properties of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 240.28 g/mol, XLogP of 1.21, 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]propanoic acid is sourced from PubChem (CID 114573941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).