6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one

C21H18N2O2 — CID 56619554

IUPAC6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one
SMILESCc1ccc(Oc2cc3ccccc3c3ccnc(=O)n23)c(C)c1C
InChIInChI=1S/C21H18N2O2/c1-13-8-9-19(15(3)14(13)2)25-20-12-16-6-4-5-7-17(16)18-10-11-22-21(24)23(18)20/h4-12H,1-3H3
InChIKeyXCZLYWZPFVDQIQ-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.57
Rot. Bonds2

About 6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one

6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one (PubChem CID 56619554) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one
PubChem CID56619554
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one
SMILESCc1ccc(Oc2cc3ccccc3c3ccnc(=O)n23)c(C)c1C
InChIInChI=1S/C21H18N2O2/c1-13-8-9-19(15(3)14(13)2)25-20-12-16-6-4-5-7-17(16)18-10-11-22-21(24)23(18)20/h4-12H,1-3H3
InChIKeyXCZLYWZPFVDQIQ-UHFFFAOYSA-N
XLogP4.57
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one (CID 56619554) is 6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one is Cc1ccc(Oc2cc3ccccc3c3ccnc(=O)n23)c(C)c1C.
What is the InChIKey of 6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is XCZLYWZPFVDQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-13-8-9-19(15(3)14(13)2)25-20-12-16-6-4-5-7-17(16)18-10-11-22-21(24)23(18)20/h4-12H,1-3H3.
What are the key properties of 6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one?
6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 330.39 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,4-trimethylphenoxy)pyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 56619554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).