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

C54H32Cl2F2N12O6 — CID 158444754

IUPAC5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ncncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ncncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ncncc12
InChIInChI=1S/C18H10ClFN4O2.C18H11ClN4O2.C18H11FN4O2/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;2*19-11-2-1-3-12(7-11)22-17-16-14(8-20-9-21-16)13-5-4-10(18(24)25)6-15(13)23-17/h1-8H,(H,23,24)(H,25,26);2*1-9H,(H,22,23)(H,24,25)
InChIKeyHDGGRIWFQQZLCO-UHFFFAOYSA-N
MW1053.83 g/mol
LogP12.44
Rot. Bonds9

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

5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 158444754) has the molecular formula C54H32Cl2F2N12O6 and a molecular weight of 1053.83 g/mol. Its IUPAC name is 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID158444754
Molecular FormulaC54H32Cl2F2N12O6
Molecular Weight1053.83 g/mol
Exact Mass1052.19
IUPAC Name5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ncncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ncncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ncncc12
InChIInChI=1S/C18H10ClFN4O2.C18H11ClN4O2.C18H11FN4O2/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;2*19-11-2-1-3-12(7-11)22-17-16-14(8-20-9-21-16)13-5-4-10(18(24)25)6-15(13)23-17/h1-8H,(H,23,24)(H,25,26);2*1-9H,(H,22,23)(H,24,25)
InChIKeyHDGGRIWFQQZLCO-UHFFFAOYSA-N
XLogP12.44
TPSA264.00 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001053.83
LogP ≤ 512.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 158444754) is 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ncncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ncncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ncncc12.
What is the InChIKey of 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is HDGGRIWFQQZLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClFN4O2.C18H11ClN4O2.C18H11FN4O2/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;2*19-11-2-1-3-12(7-11)22-17-16-14(8-20-9-21-16)13-5-4-10(18(24)25)6-15(13)23-17/h1-8H,(H,23,24)(H,25,26);2*1-9H,(H,22,23)(H,24,25).
What are the key properties of 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloro-4-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 1053.83 g/mol, XLogP of 12.44, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 158444754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).