2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one

C17H11N3O — CID 135603555

IUPAC2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2nc3ccccc3cc12
InChIInChI=1S/C17H11N3O/c21-17-13-10-12-8-4-5-9-14(12)18-16(13)19-15(20-17)11-6-2-1-3-7-11/h1-10H,(H,18,19,20,21)
InChIKeyMZKLSOUYNBYHCO-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.14
Rot. Bonds1

About 2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one

2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one (PubChem CID 135603555) has the molecular formula C17H11N3O and a molecular weight of 273.30 g/mol. Its IUPAC name is 2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one
PubChem CID135603555
Molecular FormulaC17H11N3O
Molecular Weight273.30 g/mol
Exact Mass273.09
IUPAC Name2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2nc3ccccc3cc12
InChIInChI=1S/C17H11N3O/c21-17-13-10-12-8-4-5-9-14(12)18-16(13)19-15(20-17)11-6-2-1-3-7-11/h1-10H,(H,18,19,20,21)
InChIKeyMZKLSOUYNBYHCO-UHFFFAOYSA-N
XLogP3.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one (CID 135603555) is 2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one is O=c1[nH]c(-c2ccccc2)nc2nc3ccccc3cc12.
What is the InChIKey of 2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one?
The InChIKey is MZKLSOUYNBYHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O/c21-17-13-10-12-8-4-5-9-14(12)18-16(13)19-15(20-17)11-6-2-1-3-7-11/h1-10H,(H,18,19,20,21).
What are the key properties of 2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one?
2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one has a molecular weight of 273.30 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 135603555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).