2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

C11H15N3O3S — CID 55070683

IUPAC2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCN1CCC(n2ccc(=O)nc2SCC(=O)O)C1
InChIInChI=1S/C11H15N3O3S/c1-13-4-2-8(6-13)14-5-3-9(15)12-11(14)18-7-10(16)17/h3,5,8H,2,4,6-7H2,1H3,(H,16,17)
InChIKeyMTMOZBFAYFSXRO-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.30
Rot. Bonds4

About 2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 55070683) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID55070683
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCN1CCC(n2ccc(=O)nc2SCC(=O)O)C1
InChIInChI=1S/C11H15N3O3S/c1-13-4-2-8(6-13)14-5-3-9(15)12-11(14)18-7-10(16)17/h3,5,8H,2,4,6-7H2,1H3,(H,16,17)
InChIKeyMTMOZBFAYFSXRO-UHFFFAOYSA-N
XLogP0.30
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 55070683) is 2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is CN1CCC(n2ccc(=O)nc2SCC(=O)O)C1.
What is the InChIKey of 2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is MTMOZBFAYFSXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-13-4-2-8(6-13)14-5-3-9(15)12-11(14)18-7-10(16)17/h3,5,8H,2,4,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 269.33 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 55070683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).