5-(3-chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid

C21H18ClN5O2 — CID 53319611

IUPAC5-(3-chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCC(C)Nc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C21H18ClN5O2/c1-11(2)24-21-23-10-16-15-7-6-12(20(28)29)8-17(15)26-19(18(16)27-21)25-14-5-3-4-13(22)9-14/h3-11H,1-2H3,(H,25,26)(H,28,29)(H,23,24,27)
InChIKeyRXAIYKJTYWDREX-UHFFFAOYSA-N
MW407.86 g/mol
LogP5.09
Rot. Bonds5

About 5-(3-chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid

5-(3-chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53319611) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53319611
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name5-(3-chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCC(C)Nc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C21H18ClN5O2/c1-11(2)24-21-23-10-16-15-7-6-12(20(28)29)8-17(15)26-19(18(16)27-21)25-14-5-3-4-13(22)9-14/h3-11H,1-2H3,(H,25,26)(H,28,29)(H,23,24,27)
InChIKeyRXAIYKJTYWDREX-UHFFFAOYSA-N
XLogP5.09
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.86
LogP ≤ 55.09
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-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53319611) is 5-(3-chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is CC(C)Nc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12.
What is the InChIKey of 5-(3-chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is RXAIYKJTYWDREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-11(2)24-21-23-10-16-15-7-6-12(20(28)29)8-17(15)26-19(18(16)27-21)25-14-5-3-4-13(22)9-14/h3-11H,1-2H3,(H,25,26)(H,28,29)(H,23,24,27).
What are the key properties of 5-(3-chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(3-chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 407.86 g/mol, XLogP of 5.09, 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-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53319611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).