2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one

C21H21N3O2 — CID 171520368

IUPAC2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESC=C(OCC)c1cc(C)cn2c(=O)cc(N3Cc4ccccc4C3)nc12
InChIInChI=1S/C21H21N3O2/c1-4-26-15(3)18-9-14(2)11-24-20(25)10-19(22-21(18)24)23-12-16-7-5-6-8-17(16)13-23/h5-11H,3-4,12-13H2,1-2H3
InChIKeyWFZBRZHPELSMNE-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.53
Rot. Bonds4

About 2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one

2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 171520368) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID171520368
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESC=C(OCC)c1cc(C)cn2c(=O)cc(N3Cc4ccccc4C3)nc12
InChIInChI=1S/C21H21N3O2/c1-4-26-15(3)18-9-14(2)11-24-20(25)10-19(22-21(18)24)23-12-16-7-5-6-8-17(16)13-23/h5-11H,3-4,12-13H2,1-2H3
InChIKeyWFZBRZHPELSMNE-UHFFFAOYSA-N
XLogP3.53
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-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-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 171520368) is 2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is C=C(OCC)c1cc(C)cn2c(=O)cc(N3Cc4ccccc4C3)nc12.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WFZBRZHPELSMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-4-26-15(3)18-9-14(2)11-24-20(25)10-19(22-21(18)24)23-12-16-7-5-6-8-17(16)13-23/h5-11H,3-4,12-13H2,1-2H3.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 347.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-9-(1-ethoxyethenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 171520368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).