2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid

C9H13N3O3S — CID 63035331

IUPAC2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
SMILESCNC(CCSc1nccc(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-10-6(8(14)15)3-5-16-9-11-4-2-7(13)12-9/h2,4,6,10H,3,5H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyTXFSPVFEUMSQAA-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.08
Rot. Bonds6

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

2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid (PubChem CID 63035331) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
PubChem CID63035331
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
SMILESCNC(CCSc1nccc(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-10-6(8(14)15)3-5-16-9-11-4-2-7(13)12-9/h2,4,6,10H,3,5H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyTXFSPVFEUMSQAA-UHFFFAOYSA-N
XLogP-0.08
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid (CID 63035331) is 2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid is CNC(CCSc1nccc(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
The InChIKey is TXFSPVFEUMSQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-10-6(8(14)15)3-5-16-9-11-4-2-7(13)12-9/h2,4,6,10H,3,5H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid has a molecular weight of 243.29 g/mol, XLogP of -0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 63035331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).