3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione

C8H9N5O2S — CID 61296048

IUPAC3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESNc1cc(N)nc(SC2CC(=O)NC2=O)n1
InChIInChI=1S/C8H9N5O2S/c9-4-2-5(10)12-8(11-4)16-3-1-6(14)13-7(3)15/h2-3H,1H2,(H,13,14,15)(H4,9,10,11,12)
InChIKeyWMJYNRJCGSLKTE-UHFFFAOYSA-N
MW239.26 g/mol
LogP-0.85
Rot. Bonds2

About 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione

3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 61296048) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID61296048
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC Name3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESNc1cc(N)nc(SC2CC(=O)NC2=O)n1
InChIInChI=1S/C8H9N5O2S/c9-4-2-5(10)12-8(11-4)16-3-1-6(14)13-7(3)15/h2-3H,1H2,(H,13,14,15)(H4,9,10,11,12)
InChIKeyWMJYNRJCGSLKTE-UHFFFAOYSA-N
XLogP-0.85
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one
CID 63887696
(3R)-3-methylsulfanylpyrrolidine-2,5-dione
CID 130632888
3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-propylpyrrolidine-2,5-dione
CID 61296236
4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
CID 43638344
(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 39340530
3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one
CID 42887118
(2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate
CID 77060696
3-amino-6-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,3-dihydroindol-2-one
CID 61296785
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124623256
N-[2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentylidene]hydroxylamine
CID 4125591
2-(3,5-dimethylcyclohexyl)sulfanylpyrimidine-4,6-diamine
CID 64737473
2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine
CID 60705290

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (CID 61296048) is 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is Nc1cc(N)nc(SC2CC(=O)NC2=O)n1.
What is the InChIKey of 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is WMJYNRJCGSLKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S/c9-4-2-5(10)12-8(11-4)16-3-1-6(14)13-7(3)15/h2-3H,1H2,(H,13,14,15)(H4,9,10,11,12).
What are the key properties of 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione?
3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 239.26 g/mol, XLogP of -0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 61296048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).