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

C12H17N3O3S — CID 106021015

IUPAC2-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCN1CCCC1Cn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C12H17N3O3S/c1-14-5-2-3-9(14)7-15-6-4-10(16)13-12(15)19-8-11(17)18/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,18)
InChIKeyIMZMUGNZJQXADY-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.51
Rot. Bonds5

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

2-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 106021015) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID106021015
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCN1CCCC1Cn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C12H17N3O3S/c1-14-5-2-3-9(14)7-15-6-4-10(16)13-12(15)19-8-11(17)18/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,18)
InChIKeyIMZMUGNZJQXADY-UHFFFAOYSA-N
XLogP0.51
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.51
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-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 106021015) is 2-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is CN1CCCC1Cn1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is IMZMUGNZJQXADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-14-5-2-3-9(14)7-15-6-4-10(16)13-12(15)19-8-11(17)18/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 283.35 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106021015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).