4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid

C13H8F3N3O4 — CID 172864968

IUPAC4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1Cn2c(nc3ccccc3c2=O)C=N1
InChIInChI=1S/C11H7N3O2.C2HF3O2/c15-10-6-14-9(5-12-10)13-8-4-2-1-3-7(8)11(14)16;3-2(4,5)1(6)7/h1-5H,6H2;(H,6,7)
InChIKeyZWDPZKNXKCOETN-UHFFFAOYSA-N
MW327.22 g/mol
LogP0.99
Rot. Bonds

About 4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid

4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 172864968) has the molecular formula C13H8F3N3O4 and a molecular weight of 327.22 g/mol. Its IUPAC name is 4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid
PubChem CID172864968
Molecular FormulaC13H8F3N3O4
Molecular Weight327.22 g/mol
Exact Mass327.05
IUPAC Name4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1Cn2c(nc3ccccc3c2=O)C=N1
InChIInChI=1S/C11H7N3O2.C2HF3O2/c15-10-6-14-9(5-12-10)13-8-4-2-1-3-7(8)11(14)16;3-2(4,5)1(6)7/h1-5H,6H2;(H,6,7)
InChIKeyZWDPZKNXKCOETN-UHFFFAOYSA-N
XLogP0.99
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate
CID 10686625
9-methylsulfanylacridine;2,2,2-trifluoroacetic acid
CID 71410508
3-(hydroxymethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 604015
8,9-dihydro-7H-pyrido[2,1-b]quinazoline-6,11-dione
CID 11275922
3-fluoro-4-oxoquinazoline-2-carboxylic acid
CID 174525480
(3R)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 776133
3-amino-1,4-dihydropyrazino[2,1-b]quinazolin-6-one
CID 2160998
tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate
CID 10713178
1,2,3,4-tetrahydroacridin-9-amine;2,2,2-trifluoroacetic acid
CID 130345703
3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 132603346
2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 154890246
3,4-dihydro-2H-[1,3]oxazino[2,3-b]quinazolin-6-one
CID 13381483

Frequently Asked Questions

What is the IUPAC name of 4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid (CID 172864968) is 4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1Cn2c(nc3ccccc3c2=O)C=N1.
What is the InChIKey of 4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is ZWDPZKNXKCOETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2.C2HF3O2/c15-10-6-14-9(5-12-10)13-8-4-2-1-3-7(8)11(14)16;3-2(4,5)1(6)7/h1-5H,6H2;(H,6,7).
What are the key properties of 4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid?
4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 327.22 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172864968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).