2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid

C8H9N3O3S — CID 107587552

IUPAC2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cncnc1
InChIInChI=1S/C8H9N3O3S/c12-7(3-15-4-8(13)14)11-6-1-9-5-10-2-6/h1-2,5H,3-4H2,(H,11,12)(H,13,14)
InChIKeyUFTBRYSKGNRTGY-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.23
Rot. Bonds5

About 2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid

2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid (PubChem CID 107587552) has the molecular formula C8H9N3O3S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid
PubChem CID107587552
Molecular FormulaC8H9N3O3S
Molecular Weight227.24 g/mol
Exact Mass227.04
IUPAC Name2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cncnc1
InChIInChI=1S/C8H9N3O3S/c12-7(3-15-4-8(13)14)11-6-1-9-5-10-2-6/h1-2,5H,3-4H2,(H,11,12)(H,13,14)
InChIKeyUFTBRYSKGNRTGY-UHFFFAOYSA-N
XLogP0.23
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(5-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 107584595
2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid
CID 104569135
2-bromo-N-pyrimidin-5-ylacetamide
CID 107588365
2-[2-oxo-2-(thiophen-3-ylamino)ethyl]sulfanylacetic acid
CID 104570094
2-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]sulfanylacetic acid
CID 113427832
2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569386
2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 113427691
2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid
CID 115575099
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
3-methyl-N-pyrimidin-5-ylbutanamide
CID 130219529
2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid
CID 107587532
2-[2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569275

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid (CID 107587552) is 2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1cncnc1.
What is the InChIKey of 2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid?
The InChIKey is UFTBRYSKGNRTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S/c12-7(3-15-4-8(13)14)11-6-1-9-5-10-2-6/h1-2,5H,3-4H2,(H,11,12)(H,13,14).
What are the key properties of 2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid?
2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid has a molecular weight of 227.24 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid is sourced from PubChem (CID 107587552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).