2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

C13H17N3O3S — CID 62403101

IUPAC2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1C1CCN2CCCC12
InChIInChI=1S/C13H17N3O3S/c17-11-4-7-16(13(14-11)20-8-12(18)19)10-3-6-15-5-1-2-9(10)15/h4,7,9-10H,1-3,5-6,8H2,(H,18,19)
InChIKeyCRCKMIVWQQXJJC-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.83
Rot. Bonds4

About 2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62403101) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62403101
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1C1CCN2CCCC12
InChIInChI=1S/C13H17N3O3S/c17-11-4-7-16(13(14-11)20-8-12(18)19)10-3-6-15-5-1-2-9(10)15/h4,7,9-10H,1-3,5-6,8H2,(H,18,19)
InChIKeyCRCKMIVWQQXJJC-UHFFFAOYSA-N
XLogP0.83
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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

Analyze 2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 55070683
CID 55070683
CID 62402761
CID 62402761
CID 62402762
CID 62402762
CID 62402934
CID 62402934
CID 62404179
CID 62404179
CID 81535010
CID 81535010
CID 106021015
CID 106021015

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62403101) is 2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc(=O)ccn1C1CCN2CCCC12.
What is the InChIKey of 2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is CRCKMIVWQQXJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c17-11-4-7-16(13(14-11)20-8-12(18)19)10-3-6-15-5-1-2-9(10)15/h4,7,9-10H,1-3,5-6,8H2,(H,18,19).
What are the key properties of 2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 295.36 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62403101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).