benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine

C16H12N4O2 — CID 174839176

IUPACbenzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine
SMILESNc1ncccn1.O=C1NC(=O)c2cccc3cccc1c23
InChIInChI=1S/C12H7NO2.C4H5N3/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;5-4-6-2-1-3-7-4/h1-6H,(H,13,14,15);1-3H,(H2,5,6,7)
InChIKeyPGTAMRSZESHUBY-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.78
Rot. Bonds

About benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine

benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine (PubChem CID 174839176) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine.

Molecular Properties

Compound Namebenzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine
PubChem CID174839176
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Namebenzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine
SMILESNc1ncccn1.O=C1NC(=O)c2cccc3cccc1c23
InChIInChI=1S/C12H7NO2.C4H5N3/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;5-4-6-2-1-3-7-4/h1-6H,(H,13,14,15);1-3H,(H2,5,6,7)
InChIKeyPGTAMRSZESHUBY-UHFFFAOYSA-N
XLogP1.78
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzo[de]isoquinoline-1,3-dione;nickel
CID 175169723
isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine
CID 23338132
4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione
CID 68917144
6,7-dideuteriobenzo[de]isoquinoline-1,3-dione
CID 10774367
benzo[de]isoquinoline-1,3-dione;pentane-1-thiol
CID 175340648
2-(1,3-dioxobenzo[de]isoquinolin-4-yl)benzo[de]isoquinoline-1,3-dione
CID 54485073
(1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite
CID 88812913
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine
CID 174906802
5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione
CID 80760234
benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene
CID 68548548
azane;pyrimidin-2-amine
CID 174721479
pyrimidin-2-amine;hydrate
CID 174293375

Frequently Asked Questions

What is the IUPAC name of benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine?
The IUPAC name of benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine (CID 174839176) is benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine.
What is the SMILES notation for benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine?
The canonical SMILES for benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine is Nc1ncccn1.O=C1NC(=O)c2cccc3cccc1c23.
What is the InChIKey of benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine?
The InChIKey is PGTAMRSZESHUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2.C4H5N3/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;5-4-6-2-1-3-7-4/h1-6H,(H,13,14,15);1-3H,(H2,5,6,7).
What are the key properties of benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine?
benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine has a molecular weight of 292.30 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine is sourced from PubChem (CID 174839176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).