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

C18H11FN4O2 — CID 53319610

IUPAC5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESC1=CC(=CC(=C1)F)NC2=NC3=C(C=CC(=C3)C(=O)O)C4=CN=CN=C42
InChIInChI=1S/C18H11FN4O2/c19-11-2-1-3-12(7-11)22-17-16-14(8-20-9-21-16)13-5-4-10(18(24)25)6-15(13)23-17/h1-9H,(H,22,23)(H,24,25)
InChIKeyALJWJLNJTKZLHY-UHFFFAOYSA-N
MW334.30 g/mol
LogP3.30
Rot. Bonds3

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

5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53319610) has the molecular formula C18H11FN4O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53319610
Molecular FormulaC18H11FN4O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Name5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESC1=CC(=CC(=C1)F)NC2=NC3=C(C=CC(=C3)C(=O)O)C4=CN=CN=C42
InChIInChI=1S/C18H11FN4O2/c19-11-2-1-3-12(7-11)22-17-16-14(8-20-9-21-16)13-5-4-10(18(24)25)6-15(13)23-17/h1-9H,(H,22,23)(H,24,25)
InChIKeyALJWJLNJTKZLHY-UHFFFAOYSA-N
XLogP3.30
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity494

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53319610) is 5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is C1=CC(=CC(=C1)F)NC2=NC3=C(C=CC(=C3)C(=O)O)C4=CN=CN=C42.
What is the InChIKey of 5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is ALJWJLNJTKZLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O2/c19-11-2-1-3-12(7-11)22-17-16-14(8-20-9-21-16)13-5-4-10(18(24)25)6-15(13)23-17/h1-9H,(H,22,23)(H,24,25).
What are the key properties of 5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 334.30 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53319610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).