7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid

C15H10F3N3O7 — CID 137219981

IUPAC7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc3nc(C(=O)O)[nH]c(=O)c3cc2cc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H9N3O5.C2HF3O2/c1-21-9-4-7-5(3-8(9)17)2-6-10(14-7)15-11(13(19)20)16-12(6)18;3-2(4,5)1(6)7/h2-4,17H,1H3,(H,19,20)(H,14,15,16,18);(H,6,7)
InChIKeyPVFAVKAQHOQOHD-UHFFFAOYSA-N
MW401.25 g/mol
LogP1.52
Rot. Bonds2

About 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid

7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 137219981) has the molecular formula C15H10F3N3O7 and a molecular weight of 401.25 g/mol. Its IUPAC name is 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID137219981
Molecular FormulaC15H10F3N3O7
Molecular Weight401.25 g/mol
Exact Mass401.05
IUPAC Name7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc3nc(C(=O)O)[nH]c(=O)c3cc2cc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H9N3O5.C2HF3O2/c1-21-9-4-7-5(3-8(9)17)2-6-10(14-7)15-11(13(19)20)16-12(6)18;3-2(4,5)1(6)7/h2-4,17H,1H3,(H,19,20)(H,14,15,16,18);(H,6,7)
InChIKeyPVFAVKAQHOQOHD-UHFFFAOYSA-N
XLogP1.52
TPSA162.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(ethyl 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate);bis(2,2,2-trifluoroacetic acid);hydrate
CID 137195897
6,7-dimethoxy-2-methyl-3H-quinazolin-4-one;6-hydroxy-7-methoxy-2-methyl-3H-quinazolin-4-one;methane
CID 158479470
6,7-dimethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 135742363
(6-hydroxy-7-methoxy-4-oxo-3H-quinazolin-2-yl) methanesulfonate
CID 140528565
ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate
CID 135765023
2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135789389
2-(2-hydroxy-5-methoxy-4-methylphenyl)-3H-quinazolin-4-one
CID 168551471
6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135960454
2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 154888668
4,6,7-trimethoxyquinoline-2,3-dicarboxylic acid
CID 19021402
3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid
CID 178097847
2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135971000

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 137219981) is 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid is COc1cc2nc3nc(C(=O)O)[nH]c(=O)c3cc2cc1O.O=C(O)C(F)(F)F.
What is the InChIKey of 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PVFAVKAQHOQOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5.C2HF3O2/c1-21-9-4-7-5(3-8(9)17)2-6-10(14-7)15-11(13(19)20)16-12(6)18;3-2(4,5)1(6)7/h2-4,17H,1H3,(H,19,20)(H,14,15,16,18);(H,6,7).
What are the key properties of 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid?
7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 401.25 g/mol, XLogP of 1.52, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-methoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137219981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).