6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

C9H6F3N3O2 — CID 18925797

IUPAC6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESNc1cc2c(=O)[nH]c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)4-2-6-3(1-5(4)13)7(16)15-8(17)14-6/h1-2H,13H2,(H2,14,15,16,17)
InChIKeyRLZOJYBUTBCYMC-UHFFFAOYSA-N
MW245.16 g/mol
LogP0.82
Rot. Bonds

About 6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 18925797) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID18925797
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Name6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESNc1cc2c(=O)[nH]c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)4-2-6-3(1-5(4)13)7(16)15-8(17)14-6/h1-2H,13H2,(H2,14,15,16,17)
InChIKeyRLZOJYBUTBCYMC-UHFFFAOYSA-N
XLogP0.82
TPSA91.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 18925797) is 6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is Nc1cc2c(=O)[nH]c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of 6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is RLZOJYBUTBCYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c10-9(11,12)4-2-6-3(1-5(4)13)7(16)15-8(17)14-6/h1-2H,13H2,(H2,14,15,16,17).
What are the key properties of 6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 245.16 g/mol, XLogP of 0.82, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 18925797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).