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

C18H12ClN5O2 — CID 53320897

IUPAC3-amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C18H12ClN5O2/c19-10-2-1-3-11(7-10)22-16-15-13(8-21-18(20)24-15)12-5-4-9(17(25)26)6-14(12)23-16/h1-8H,(H,22,23)(H,25,26)(H2,20,21,24)
InChIKeyGPAFJYDMDLWXAO-UHFFFAOYSA-N
MW365.78 g/mol
LogP3.86
Rot. Bonds3

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

3-amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53320897) has the molecular formula C18H12ClN5O2 and a molecular weight of 365.78 g/mol. Its IUPAC name is 3-amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53320897
Molecular FormulaC18H12ClN5O2
Molecular Weight365.78 g/mol
Exact Mass365.07
IUPAC Name3-amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C18H12ClN5O2/c19-10-2-1-3-11(7-10)22-16-15-13(8-21-18(20)24-15)12-5-4-9(17(25)26)6-14(12)23-16/h1-8H,(H,22,23)(H,25,26)(H2,20,21,24)
InChIKeyGPAFJYDMDLWXAO-UHFFFAOYSA-N
XLogP3.86
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 3-amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53320897) is 3-amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 3-amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 3-amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is Nc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12.
What is the InChIKey of 3-amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is GPAFJYDMDLWXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O2/c19-10-2-1-3-11(7-10)22-16-15-13(8-21-18(20)24-15)12-5-4-9(17(25)26)6-14(12)23-16/h1-8H,(H,22,23)(H,25,26)(H2,20,21,24).
What are the key properties of 3-amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
3-amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 365.78 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53320897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).