2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

C13H19N3O3S — CID 62404179

IUPAC2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCCN1CCCC1Cn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C13H19N3O3S/c1-2-15-6-3-4-10(15)8-16-7-5-11(17)14-13(16)20-9-12(18)19/h5,7,10H,2-4,6,8-9H2,1H3,(H,18,19)
InChIKeyOTWMUVRTNOXJSU-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.90
Rot. Bonds6

About 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62404179) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62404179
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCCN1CCCC1Cn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C13H19N3O3S/c1-2-15-6-3-4-10(15)8-16-7-5-11(17)14-13(16)20-9-12(18)19/h5,7,10H,2-4,6,8-9H2,1H3,(H,18,19)
InChIKeyOTWMUVRTNOXJSU-UHFFFAOYSA-N
XLogP0.90
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62404179) is 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is CCN1CCCC1Cn1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is OTWMUVRTNOXJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-2-15-6-3-4-10(15)8-16-7-5-11(17)14-13(16)20-9-12(18)19/h5,7,10H,2-4,6,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 297.38 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62404179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).