5-(3-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid

C19H13ClN4O2 — CID 53316958

IUPAC5-(3-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C19H13ClN4O2/c1-10-21-9-15-14-6-5-11(19(25)26)7-16(14)24-18(17(15)22-10)23-13-4-2-3-12(20)8-13/h2-9H,1H3,(H,23,24)(H,25,26)
InChIKeyYIYHYBQXZRHMJC-UHFFFAOYSA-N
MW364.79 g/mol
LogP4.58
Rot. Bonds3

About 5-(3-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid

5-(3-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53316958) has the molecular formula C19H13ClN4O2 and a molecular weight of 364.79 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53316958
Molecular FormulaC19H13ClN4O2
Molecular Weight364.79 g/mol
Exact Mass364.07
IUPAC Name5-(3-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C19H13ClN4O2/c1-10-21-9-15-14-6-5-11(19(25)26)7-16(14)24-18(17(15)22-10)23-13-4-2-3-12(20)8-13/h2-9H,1H3,(H,23,24)(H,25,26)
InChIKeyYIYHYBQXZRHMJC-UHFFFAOYSA-N
XLogP4.58
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 54.58
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-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53316958) is 5-(3-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid is Cc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12.
What is the InChIKey of 5-(3-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is YIYHYBQXZRHMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2/c1-10-21-9-15-14-6-5-11(19(25)26)7-16(14)24-18(17(15)22-10)23-13-4-2-3-12(20)8-13/h2-9H,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-(3-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(3-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 364.79 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53316958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).