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

C18H10ClFN4O2 — CID 53323574

IUPAC5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ncncc12
InChIInChI=1S/C18H10ClFN4O2/c19-13-6-10(2-4-14(13)20)23-17-16-12(7-21-8-22-16)11-3-1-9(18(25)26)5-15(11)24-17/h1-8H,(H,23,24)(H,25,26)
InChIKeyWSXPHOLBCMJTBO-UHFFFAOYSA-N
MW368.76 g/mol
LogP4.41
Rot. Bonds3

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

5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53323574) has the molecular formula C18H10ClFN4O2 and a molecular weight of 368.76 g/mol. Its IUPAC name is 5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53323574
Molecular FormulaC18H10ClFN4O2
Molecular Weight368.76 g/mol
Exact Mass368.05
IUPAC Name5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ncncc12
InChIInChI=1S/C18H10ClFN4O2/c19-13-6-10(2-4-14(13)20)23-17-16-12(7-21-8-22-16)11-3-1-9(18(25)26)5-15(11)24-17/h1-8H,(H,23,24)(H,25,26)
InChIKeyWSXPHOLBCMJTBO-UHFFFAOYSA-N
XLogP4.41
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.76
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53323574) is 5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ncncc12.
What is the InChIKey of 5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is WSXPHOLBCMJTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClFN4O2/c19-13-6-10(2-4-14(13)20)23-17-16-12(7-21-8-22-16)11-3-1-9(18(25)26)5-15(11)24-17/h1-8H,(H,23,24)(H,25,26).
What are the key properties of 5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 368.76 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53323574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).