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

C13H17N3O3S — CID 62402761

IUPAC2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1C1CCN(C2CC2)C1
InChIInChI=1S/C13H17N3O3S/c17-11-4-6-16(13(14-11)20-8-12(18)19)10-3-5-15(7-10)9-1-2-9/h4,6,9-10H,1-3,5,7-8H2,(H,18,19)
InChIKeyGNPWCJOXVIVKOB-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.83
Rot. Bonds5

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

2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62402761) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62402761
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1C1CCN(C2CC2)C1
InChIInChI=1S/C13H17N3O3S/c17-11-4-6-16(13(14-11)20-8-12(18)19)10-3-5-15(7-10)9-1-2-9/h4,6,9-10H,1-3,5,7-8H2,(H,18,19)
InChIKeyGNPWCJOXVIVKOB-UHFFFAOYSA-N
XLogP0.83
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62402761) is 2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc(=O)ccn1C1CCN(C2CC2)C1.
What is the InChIKey of 2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is GNPWCJOXVIVKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c17-11-4-6-16(13(14-11)20-8-12(18)19)10-3-5-15(7-10)9-1-2-9/h4,6,9-10H,1-3,5,7-8H2,(H,18,19).
What are the key properties of 2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 295.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62402761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).