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

C21H16ClN5O2 — CID 53316959

IUPAC5-(3-chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1nc(NC3CC3)ncc12
InChIInChI=1S/C21H16ClN5O2/c22-12-2-1-3-14(9-12)24-19-18-16(10-23-21(27-18)25-13-5-6-13)15-7-4-11(20(28)29)8-17(15)26-19/h1-4,7-10,13H,5-6H2,(H,24,26)(H,28,29)(H,23,25,27)
InChIKeyCGIOVWDQDUIYCO-UHFFFAOYSA-N
MW405.85 g/mol
LogP4.85
Rot. Bonds5

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

5-(3-chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53316959) has the molecular formula C21H16ClN5O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53316959
Molecular FormulaC21H16ClN5O2
Molecular Weight405.85 g/mol
Exact Mass405.10
IUPAC Name5-(3-chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1nc(NC3CC3)ncc12
InChIInChI=1S/C21H16ClN5O2/c22-12-2-1-3-14(9-12)24-19-18-16(10-23-21(27-18)25-13-5-6-13)15-7-4-11(20(28)29)8-17(15)26-19/h1-4,7-10,13H,5-6H2,(H,24,26)(H,28,29)(H,23,25,27)
InChIKeyCGIOVWDQDUIYCO-UHFFFAOYSA-N
XLogP4.85
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 54.85
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-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53316959) is 5-(3-chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1nc(NC3CC3)ncc12.
What is the InChIKey of 5-(3-chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is CGIOVWDQDUIYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2/c22-12-2-1-3-14(9-12)24-19-18-16(10-23-21(27-18)25-13-5-6-13)15-7-4-11(20(28)29)8-17(15)26-19/h1-4,7-10,13H,5-6H2,(H,24,26)(H,28,29)(H,23,25,27).
What are the key properties of 5-(3-chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(3-chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 405.85 g/mol, XLogP of 4.85, 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-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53316959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).