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

C8H10N2O3S — CID 114574067

IUPAC2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(CSc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C8H10N2O3S/c1-5(8(12)13)3-14-7-2-6(11)9-4-10-7/h2,4-5H,3H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyBVPIVFIOXGRESQ-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.58
Rot. Bonds4

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

2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 114574067) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID114574067
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(CSc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C8H10N2O3S/c1-5(8(12)13)3-14-7-2-6(11)9-4-10-7/h2,4-5H,3H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyBVPIVFIOXGRESQ-UHFFFAOYSA-N
XLogP0.58
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-Amino-6-oxo-1,6-dihydropyrimidin-2-YL)thio]propanoic acid
CID 135416136
2-((6-Amino-4-oxo-1,4-dihydropyrimidin-2-yl)thio)propanoic acid
CID 135435215
2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354805
3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355101
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355350
3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573944
2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573954
2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573964
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574060
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574063
2-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114574065
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574068

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 114574067) is 2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is CC(CSc1cc(=O)[nH]cn1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is BVPIVFIOXGRESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-5(8(12)13)3-14-7-2-6(11)9-4-10-7/h2,4-5H,3H2,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 114574067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).