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

C20H12N4O2 — CID 53326156

IUPAC5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1
InChIInChI=1S/C20H12N4O2/c1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19/h1,3-11H,(H,23,24)(H,25,26)
InChIKeyHJGFPNFAFSFDNN-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.60
Rot. Bonds3

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

5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53326156) has the molecular formula C20H12N4O2 and a molecular weight of 340.34 g/mol. Its IUPAC name is 5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53326156
Molecular FormulaC20H12N4O2
Molecular Weight340.34 g/mol
Exact Mass340.10
IUPAC Name5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1
InChIInChI=1S/C20H12N4O2/c1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19/h1,3-11H,(H,23,24)(H,25,26)
InChIKeyHJGFPNFAFSFDNN-UHFFFAOYSA-N
XLogP3.60
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53326156) is 5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1.
What is the InChIKey of 5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is HJGFPNFAFSFDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O2/c1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19/h1,3-11H,(H,23,24)(H,25,26).
What are the key properties of 5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 340.34 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53326156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).