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

C21H16N4O2 — CID 25222170

IUPAC3-(cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccccc1)c1nc(NC3CC3)ncc12
InChIInChI=1S/C21H16N4O2/c26-20(27)13-6-9-15-16-11-22-21(23-14-7-8-14)25-19(16)18(24-17(15)10-13)12-4-2-1-3-5-12/h1-6,9-11,14H,7-8H2,(H,26,27)(H,22,23,25)
InChIKeyQMHQAKQXSBEHAC-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.12
Rot. Bonds4

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

3-(cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 25222170) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 3-(cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID25222170
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name3-(cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccccc1)c1nc(NC3CC3)ncc12
InChIInChI=1S/C21H16N4O2/c26-20(27)13-6-9-15-16-11-22-21(23-14-7-8-14)25-19(16)18(24-17(15)10-13)12-4-2-1-3-5-12/h1-6,9-11,14H,7-8H2,(H,26,27)(H,22,23,25)
InChIKeyQMHQAKQXSBEHAC-UHFFFAOYSA-N
XLogP4.12
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 3-(cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid (CID 25222170) is 3-(cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 3-(cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 3-(cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccccc1)c1nc(NC3CC3)ncc12.
What is the InChIKey of 3-(cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is QMHQAKQXSBEHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c26-20(27)13-6-9-15-16-11-22-21(23-14-7-8-14)25-19(16)18(24-17(15)10-13)12-4-2-1-3-5-12/h1-6,9-11,14H,7-8H2,(H,26,27)(H,22,23,25).
What are the key properties of 3-(cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid?
3-(cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 356.39 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 25222170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).