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

C19H14N4O2 — CID 165430668

IUPAC5-(benzylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncncc12
InChIInChI=1S/C19H14N4O2/c24-19(25)13-6-7-14-15-10-20-11-22-17(15)18(23-16(14)8-13)21-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,21,23)(H,24,25)
InChIKeyHEVVNKYNJCSHFA-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.49
Rot. Bonds4

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

5-(benzylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 165430668) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 5-(benzylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(benzylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID165430668
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name5-(benzylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncncc12
InChIInChI=1S/C19H14N4O2/c24-19(25)13-6-7-14-15-10-20-11-22-17(15)18(23-16(14)8-13)21-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,21,23)(H,24,25)
InChIKeyHEVVNKYNJCSHFA-UHFFFAOYSA-N
XLogP3.49
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.49
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-(benzylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(benzylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 165430668) is 5-(benzylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(benzylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(benzylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncncc12.
What is the InChIKey of 5-(benzylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is HEVVNKYNJCSHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2/c24-19(25)13-6-7-14-15-10-20-11-22-17(15)18(23-16(14)8-13)21-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,21,23)(H,24,25).
What are the key properties of 5-(benzylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(benzylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 330.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 165430668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).