1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C9H12N4OS — CID 168672251

IUPAC1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNc1ncncc1N1CC(CS)CC1=O
InChIInChI=1S/C9H12N4OS/c10-9-7(2-11-5-12-9)13-3-6(4-15)1-8(13)14/h2,5-6,15H,1,3-4H2,(H2,10,11,12)
InChIKeyCGRZUHLZZWMLND-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.34
Rot. Bonds2

About 1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168672251) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168672251
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNc1ncncc1N1CC(CS)CC1=O
InChIInChI=1S/C9H12N4OS/c10-9-7(2-11-5-12-9)13-3-6(4-15)1-8(13)14/h2,5-6,15H,1,3-4H2,(H2,10,11,12)
InChIKeyCGRZUHLZZWMLND-UHFFFAOYSA-N
XLogP0.34
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671788
1-(4-amino-5-bromo-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672242
1-(3-iodo-4-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671787
1-(3-fluoro-4-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671786
[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid
CID 168672344
1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671941
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672252
4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 168671926
1-(2-amino-3,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672056
4-amino-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168671812
1-(2-methoxy-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670282
1-(2-amino-5-bromo-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505981

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168672251) is 1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is Nc1ncncc1N1CC(CS)CC1=O.
What is the InChIKey of 1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is CGRZUHLZZWMLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c10-9-7(2-11-5-12-9)13-3-6(4-15)1-8(13)14/h2,5-6,15H,1,3-4H2,(H2,10,11,12).
What are the key properties of 1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 224.29 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168672251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).