3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione

C9H11N5O2S — CID 18893856

IUPAC3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Sc2nc(N)cc(N)n2)C1=O
InChIInChI=1S/C9H11N5O2S/c1-14-7(15)2-4(8(14)16)17-9-12-5(10)3-6(11)13-9/h3-4H,2H2,1H3,(H4,10,11,12,13)
InChIKeyOBGPDAPPVZFRMI-UHFFFAOYSA-N
MW253.29 g/mol
LogP-0.51
Rot. Bonds2

About 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione

3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione (PubChem CID 18893856) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione
PubChem CID18893856
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Sc2nc(N)cc(N)n2)C1=O
InChIInChI=1S/C9H11N5O2S/c1-14-7(15)2-4(8(14)16)17-9-12-5(10)3-6(11)13-9/h3-4H,2H2,1H3,(H4,10,11,12,13)
InChIKeyOBGPDAPPVZFRMI-UHFFFAOYSA-N
XLogP-0.51
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione (CID 18893856) is 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione is CN1C(=O)CC(Sc2nc(N)cc(N)n2)C1=O.
What is the InChIKey of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione?
The InChIKey is OBGPDAPPVZFRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-14-7(15)2-4(8(14)16)17-9-12-5(10)3-6(11)13-9/h3-4H,2H2,1H3,(H4,10,11,12,13).
What are the key properties of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione?
3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione has a molecular weight of 253.29 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 18893856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).