5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid

C19H11F3N4O2 — CID 53326157

IUPAC5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ncncc12
InChIInChI=1S/C19H11F3N4O2/c20-19(21,22)11-2-1-3-12(7-11)25-17-16-14(8-23-9-24-16)13-5-4-10(18(27)28)6-15(13)26-17/h1-9H,(H,25,26)(H,27,28)
InChIKeyPOQHHJKAKAWQES-UHFFFAOYSA-N
MW384.32 g/mol
LogP4.64
Rot. Bonds3

About 5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid

5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53326157) has the molecular formula C19H11F3N4O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53326157
Molecular FormulaC19H11F3N4O2
Molecular Weight384.32 g/mol
Exact Mass384.08
IUPAC Name5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ncncc12
InChIInChI=1S/C19H11F3N4O2/c20-19(21,22)11-2-1-3-12(7-11)25-17-16-14(8-23-9-24-16)13-5-4-10(18(27)28)6-15(13)26-17/h1-9H,(H,25,26)(H,27,28)
InChIKeyPOQHHJKAKAWQES-UHFFFAOYSA-N
XLogP4.64
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Silmitasertib
CID 24748573
5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
CX-5279
CID 72200387
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
5-[(4-Chlorophenyl)amino]benzo[c]2,6-naphthyridine-8-carboxylic acid
CID 50942446
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
2-[(2-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzoic acid
CID 23647260
2-{[2-(Quinolin-6-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647266
3-{[2-(Trifluoromethyl)-4-quinazolinyl]amino}benzoic acid hydrochloride
CID 2990613

Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53326157) is 5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ncncc12.
What is the InChIKey of 5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is POQHHJKAKAWQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O2/c20-19(21,22)11-2-1-3-12(7-11)25-17-16-14(8-23-9-24-16)13-5-4-10(18(27)28)6-15(13)26-17/h1-9H,(H,25,26)(H,27,28).
What are the key properties of 5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 384.32 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53326157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).