5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione

C16H11N7O2 — CID 22918441

IUPAC5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3ncccn3)c(Nc3ncccn3)cc21
InChIInChI=1S/C16H11N7O2/c24-13-9-7-11(21-15-17-3-1-4-18-15)12(8-10(9)14(25)23-13)22-16-19-5-2-6-20-16/h1-8H,(H,17,18,21)(H,19,20,22)(H,23,24,25)
InChIKeyDOQOXSGKHUQFDT-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.64
Rot. Bonds4

About 5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione

5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione (PubChem CID 22918441) has the molecular formula C16H11N7O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione
PubChem CID22918441
Molecular FormulaC16H11N7O2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3ncccn3)c(Nc3ncccn3)cc21
InChIInChI=1S/C16H11N7O2/c24-13-9-7-11(21-15-17-3-1-4-18-15)12(8-10(9)14(25)23-13)22-16-19-5-2-6-20-16/h1-8H,(H,17,18,21)(H,19,20,22)(H,23,24,25)
InChIKeyDOQOXSGKHUQFDT-UHFFFAOYSA-N
XLogP1.64
TPSA121.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione?
The IUPAC name of 5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione (CID 22918441) is 5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione.
What is the SMILES notation for 5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione?
The canonical SMILES for 5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione is O=C1NC(=O)c2cc(Nc3ncccn3)c(Nc3ncccn3)cc21.
What is the InChIKey of 5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione?
The InChIKey is DOQOXSGKHUQFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N7O2/c24-13-9-7-11(21-15-17-3-1-4-18-15)12(8-10(9)14(25)23-13)22-16-19-5-2-6-20-16/h1-8H,(H,17,18,21)(H,19,20,22)(H,23,24,25).
What are the key properties of 5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione?
5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione has a molecular weight of 333.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(pyrimidin-2-ylamino)isoindole-1,3-dione is sourced from PubChem (CID 22918441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).