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

C20H16ClN5O2 — CID 53324882

IUPAC5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCCNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C20H16ClN5O2/c1-2-22-20-23-10-15-14-7-6-11(19(27)28)8-16(14)25-18(17(15)26-20)24-13-5-3-4-12(21)9-13/h3-10H,2H2,1H3,(H,24,25)(H,27,28)(H,22,23,26)
InChIKeyNVAFTCLAWKCJLO-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.70
Rot. Bonds5

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

5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53324882) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53324882
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCCNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C20H16ClN5O2/c1-2-22-20-23-10-15-14-7-6-11(19(27)28)8-16(14)25-18(17(15)26-20)24-13-5-3-4-12(21)9-13/h3-10H,2H2,1H3,(H,24,25)(H,27,28)(H,22,23,26)
InChIKeyNVAFTCLAWKCJLO-UHFFFAOYSA-N
XLogP4.70
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.70
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 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53324882) is 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is CCNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12.
What is the InChIKey of 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is NVAFTCLAWKCJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-2-22-20-23-10-15-14-7-6-11(19(27)28)8-16(14)25-18(17(15)26-20)24-13-5-3-4-12(21)9-13/h3-10H,2H2,1H3,(H,24,25)(H,27,28)(H,22,23,26).
What are the key properties of 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 393.83 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53324882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).