6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione

C18H12ClN3O2 — CID 744078

IUPAC6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCc1ccccc1-n1c2nc(=O)[nH]c(=O)c-2cc2c(Cl)cccc21
InChIInChI=1S/C18H12ClN3O2/c1-10-5-2-3-7-14(10)22-15-8-4-6-13(19)11(15)9-12-16(22)20-18(24)21-17(12)23/h2-9H,1H3,(H,21,23,24)
InChIKeyCGFPCNRPQBUOEI-UHFFFAOYSA-N
MW337.77 g/mol
LogP3.14
Rot. Bonds1

About 6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione

6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 744078) has the molecular formula C18H12ClN3O2 and a molecular weight of 337.77 g/mol. Its IUPAC name is 6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
PubChem CID744078
Molecular FormulaC18H12ClN3O2
Molecular Weight337.77 g/mol
Exact Mass337.06
IUPAC Name6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
SMILESCc1ccccc1-n1c2nc(=O)[nH]c(=O)c-2cc2c(Cl)cccc21
InChIInChI=1S/C18H12ClN3O2/c1-10-5-2-3-7-14(10)22-15-8-4-6-13(19)11(15)9-12-16(22)20-18(24)21-17(12)23/h2-9H,1H3,(H,21,23,24)
InChIKeyCGFPCNRPQBUOEI-UHFFFAOYSA-N
XLogP3.14
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione 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 6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione (CID 744078) is 6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione is Cc1ccccc1-n1c2nc(=O)[nH]c(=O)c-2cc2c(Cl)cccc21.
What is the InChIKey of 6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is CGFPCNRPQBUOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2/c1-10-5-2-3-7-14(10)22-15-8-4-6-13(19)11(15)9-12-16(22)20-18(24)21-17(12)23/h2-9H,1H3,(H,21,23,24).
What are the key properties of 6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione?
6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 337.77 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-10-(2-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 744078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).