1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione

C17H17N5O4S — CID 119103832

IUPAC1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CC(Nc3ncccn3)C2)cc1
InChIInChI=1S/C17H17N5O4S/c23-15-6-7-16(24)22(15)13-2-4-14(5-3-13)27(25,26)21-10-12(11-21)20-17-18-8-1-9-19-17/h1-5,8-9,12H,6-7,10-11H2,(H,18,19,20)
InChIKeyPIEFNWUHYQFRPS-UHFFFAOYSA-N
MW387.42 g/mol
LogP0.62
Rot. Bonds5

About 1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione

1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione (PubChem CID 119103832) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is 1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
PubChem CID119103832
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CC(Nc3ncccn3)C2)cc1
InChIInChI=1S/C17H17N5O4S/c23-15-6-7-16(24)22(15)13-2-4-14(5-3-13)27(25,26)21-10-12(11-21)20-17-18-8-1-9-19-17/h1-5,8-9,12H,6-7,10-11H2,(H,18,19,20)
InChIKeyPIEFNWUHYQFRPS-UHFFFAOYSA-N
XLogP0.62
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 50.62
H-Bond Donors ≤ 51
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 1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione (CID 119103832) is 1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CC(Nc3ncccn3)C2)cc1.
What is the InChIKey of 1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The InChIKey is PIEFNWUHYQFRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c23-15-6-7-16(24)22(15)13-2-4-14(5-3-13)27(25,26)21-10-12(11-21)20-17-18-8-1-9-19-17/h1-5,8-9,12H,6-7,10-11H2,(H,18,19,20).
What are the key properties of 1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione has a molecular weight of 387.42 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 119103832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).