2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

C14H19N3O3S — CID 62402934

IUPAC2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1C1CCN2CCCCC12
InChIInChI=1S/C14H19N3O3S/c18-12-5-8-17(14(15-12)21-9-13(19)20)11-4-7-16-6-2-1-3-10(11)16/h5,8,10-11H,1-4,6-7,9H2,(H,19,20)
InChIKeyBYWLSUNWGMCGNJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.22
Rot. Bonds4

About 2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62402934) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62402934
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1C1CCN2CCCCC12
InChIInChI=1S/C14H19N3O3S/c18-12-5-8-17(14(15-12)21-9-13(19)20)11-4-7-16-6-2-1-3-10(11)16/h5,8,10-11H,1-4,6-7,9H2,(H,19,20)
InChIKeyBYWLSUNWGMCGNJ-UHFFFAOYSA-N
XLogP1.22
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62402934) is 2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc(=O)ccn1C1CCN2CCCCC12.
What is the InChIKey of 2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is BYWLSUNWGMCGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c18-12-5-8-17(14(15-12)21-9-13(19)20)11-4-7-16-6-2-1-3-10(11)16/h5,8,10-11H,1-4,6-7,9H2,(H,19,20).
What are the key properties of 2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 309.39 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62402934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).