8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione

C12H6F3N3O2 — CID 133083550

IUPAC8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc3ccc(C(F)(F)F)cc3nc2[nH]1
InChIInChI=1S/C12H6F3N3O2/c13-12(14,15)6-2-1-5-3-7-9(16-8(5)4-6)17-11(20)18-10(7)19/h1-4H,(H2,16,17,18,19,20)
InChIKeyHGORTWPMRILTMD-UHFFFAOYSA-N
MW281.19 g/mol
LogP1.78
Rot. Bonds

About 8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione

8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 133083550) has the molecular formula C12H6F3N3O2 and a molecular weight of 281.19 g/mol. Its IUPAC name is 8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione
PubChem CID133083550
Molecular FormulaC12H6F3N3O2
Molecular Weight281.19 g/mol
Exact Mass281.04
IUPAC Name8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc3ccc(C(F)(F)F)cc3nc2[nH]1
InChIInChI=1S/C12H6F3N3O2/c13-12(14,15)6-2-1-5-3-7-9(16-8(5)4-6)17-11(20)18-10(7)19/h1-4H,(H2,16,17,18,19,20)
InChIKeyHGORTWPMRILTMD-UHFFFAOYSA-N
XLogP1.78
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900817
2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137233002
2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 156870440
2-(1-aminoethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900820
2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900891
methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium
CID 135753613
3-(hydroxymethyl)-6-(trifluoromethyl)-1H-quinoxalin-2-one
CID 123788014
2-(1-benzofuran-2-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 135925291
6-(trifluoromethyl)-2H-indazole-3-carbaldehyde
CID 24729230
8-chloro-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 156808240
2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136783614
2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 135452327

Frequently Asked Questions

What is the IUPAC name of 8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione (CID 133083550) is 8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione is O=c1[nH]c(=O)c2cc3ccc(C(F)(F)F)cc3nc2[nH]1.
What is the InChIKey of 8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is HGORTWPMRILTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O2/c13-12(14,15)6-2-1-5-3-7-9(16-8(5)4-6)17-11(20)18-10(7)19/h1-4H,(H2,16,17,18,19,20).
What are the key properties of 8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione?
8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 281.19 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 133083550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).