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

C22H19N5O2 — CID 53323575

IUPAC3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCN(c1ccccc1)c1nc2cc(C(=O)O)ccc2c2cnc(NC3CC3)nc12
InChIInChI=1S/C22H19N5O2/c1-27(15-5-3-2-4-6-15)20-19-17(12-23-22(26-19)24-14-8-9-14)16-10-7-13(21(28)29)11-18(16)25-20/h2-7,10-12,14H,8-9H2,1H3,(H,28,29)(H,23,24,26)
InChIKeyGPJMVPLCJTYICR-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.22
Rot. Bonds5

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

3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53323575) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53323575
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCN(c1ccccc1)c1nc2cc(C(=O)O)ccc2c2cnc(NC3CC3)nc12
InChIInChI=1S/C22H19N5O2/c1-27(15-5-3-2-4-6-15)20-19-17(12-23-22(26-19)24-14-8-9-14)16-10-7-13(21(28)29)11-18(16)25-20/h2-7,10-12,14H,8-9H2,1H3,(H,28,29)(H,23,24,26)
InChIKeyGPJMVPLCJTYICR-UHFFFAOYSA-N
XLogP4.22
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
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-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53323575) is 3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is CN(c1ccccc1)c1nc2cc(C(=O)O)ccc2c2cnc(NC3CC3)nc12.
What is the InChIKey of 3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is GPJMVPLCJTYICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-27(15-5-3-2-4-6-15)20-19-17(12-23-22(26-19)24-14-8-9-14)16-10-7-13(21(28)29)11-18(16)25-20/h2-7,10-12,14H,8-9H2,1H3,(H,28,29)(H,23,24,26).
What are the key properties of 3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 385.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53323575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).