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

C13H10BrN5O2 — CID 80749350

IUPAC5-[(2-amino-5-bromopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(Nc3nc(N)ncc3Br)cc2C1=O
InChIInChI=1S/C13H10BrN5O2/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,(H3,15,16,17,18)
InChIKeyDWEGCFTUIXWJLK-UHFFFAOYSA-N
MW348.16 g/mol
LogP1.79
Rot. Bonds2

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

5-[(2-amino-5-bromopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione (PubChem CID 80749350) has the molecular formula C13H10BrN5O2 and a molecular weight of 348.16 g/mol. Its IUPAC name is 5-[(2-amino-5-bromopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[(2-amino-5-bromopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione
PubChem CID80749350
Molecular FormulaC13H10BrN5O2
Molecular Weight348.16 g/mol
Exact Mass347.00
IUPAC Name5-[(2-amino-5-bromopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(Nc3nc(N)ncc3Br)cc2C1=O
InChIInChI=1S/C13H10BrN5O2/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,(H3,15,16,17,18)
InChIKeyDWEGCFTUIXWJLK-UHFFFAOYSA-N
XLogP1.79
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-5-bromopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[(2-amino-5-bromopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione (CID 80749350) is 5-[(2-amino-5-bromopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[(2-amino-5-bromopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[(2-amino-5-bromopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione is CN1C(=O)c2ccc(Nc3nc(N)ncc3Br)cc2C1=O.
What is the InChIKey of 5-[(2-amino-5-bromopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione?
The InChIKey is DWEGCFTUIXWJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5O2/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,(H3,15,16,17,18).
What are the key properties of 5-[(2-amino-5-bromopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione?
5-[(2-amino-5-bromopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione has a molecular weight of 348.16 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-5-bromopyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 80749350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).