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

C12H9N3O — CID 135436386

IUPAC2-methyl-3H-pyrimido[4,5-b]quinolin-4-one
SMILESCc1nc2nc3ccccc3cc2c(=O)[nH]1
InChIInChI=1S/C12H9N3O/c1-7-13-11-9(12(16)14-7)6-8-4-2-3-5-10(8)15-11/h2-6H,1H3,(H,13,14,15,16)
InChIKeyGZPSTDRRDOVICV-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.78
Rot. Bonds

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

2-methyl-3H-pyrimido[4,5-b]quinolin-4-one (PubChem CID 135436386) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-methyl-3H-pyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name2-methyl-3H-pyrimido[4,5-b]quinolin-4-one
PubChem CID135436386
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name2-methyl-3H-pyrimido[4,5-b]quinolin-4-one
SMILESCc1nc2nc3ccccc3cc2c(=O)[nH]1
InChIInChI=1S/C12H9N3O/c1-7-13-11-9(12(16)14-7)6-8-4-2-3-5-10(8)15-11/h2-6H,1H3,(H,13,14,15,16)
InChIKeyGZPSTDRRDOVICV-UHFFFAOYSA-N
XLogP1.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-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-methyl-3H-pyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 2-methyl-3H-pyrimido[4,5-b]quinolin-4-one (CID 135436386) is 2-methyl-3H-pyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 2-methyl-3H-pyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 2-methyl-3H-pyrimido[4,5-b]quinolin-4-one is Cc1nc2nc3ccccc3cc2c(=O)[nH]1.
What is the InChIKey of 2-methyl-3H-pyrimido[4,5-b]quinolin-4-one?
The InChIKey is GZPSTDRRDOVICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c1-7-13-11-9(12(16)14-7)6-8-4-2-3-5-10(8)15-11/h2-6H,1H3,(H,13,14,15,16).
What are the key properties of 2-methyl-3H-pyrimido[4,5-b]quinolin-4-one?
2-methyl-3H-pyrimido[4,5-b]quinolin-4-one has a molecular weight of 211.22 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3H-pyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 135436386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).