5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione

C13H8Cl2N4O2 — CID 79639322

IUPAC5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(Nc3nc(Cl)ncc3Cl)cc2C1=O
InChIInChI=1S/C13H8Cl2N4O2/c1-19-11(20)7-3-2-6(4-8(7)12(19)21)17-10-9(14)5-16-13(15)18-10/h2-5H,1H3,(H,16,17,18)
InChIKeyHNPXFQGQHAOEBG-UHFFFAOYSA-N
MW323.14 g/mol
LogP2.75
Rot. Bonds2

About 5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione

5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione (PubChem CID 79639322) has the molecular formula C13H8Cl2N4O2 and a molecular weight of 323.14 g/mol. Its IUPAC name is 5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione
PubChem CID79639322
Molecular FormulaC13H8Cl2N4O2
Molecular Weight323.14 g/mol
Exact Mass322.00
IUPAC Name5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(Nc3nc(Cl)ncc3Cl)cc2C1=O
InChIInChI=1S/C13H8Cl2N4O2/c1-19-11(20)7-3-2-6(4-8(7)12(19)21)17-10-9(14)5-16-13(15)18-10/h2-5H,1H3,(H,16,17,18)
InChIKeyHNPXFQGQHAOEBG-UHFFFAOYSA-N
XLogP2.75
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione (CID 79639322) is 5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione is CN1C(=O)c2ccc(Nc3nc(Cl)ncc3Cl)cc2C1=O.
What is the InChIKey of 5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione?
The InChIKey is HNPXFQGQHAOEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N4O2/c1-19-11(20)7-3-2-6(4-8(7)12(19)21)17-10-9(14)5-16-13(15)18-10/h2-5H,1H3,(H,16,17,18).
What are the key properties of 5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione?
5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione has a molecular weight of 323.14 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 79639322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).