6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline

C21H22N2O3 — CID 10641599

IUPAC6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
SMILESCOc1cc(C2=Cc3ccccc3C3=NCCCN23)cc(OC)c1OC
InChIInChI=1S/C21H22N2O3/c1-24-18-12-15(13-19(25-2)20(18)26-3)17-11-14-7-4-5-8-16(14)21-22-9-6-10-23(17)21/h4-5,7-8,11-13H,6,9-10H2,1-3H3
InChIKeyVMLBRFHPYQRERG-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.68
Rot. Bonds4

About 6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline

6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline (PubChem CID 10641599) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline.

Molecular Properties

Compound Name6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
PubChem CID10641599
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
SMILESCOc1cc(C2=Cc3ccccc3C3=NCCCN23)cc(OC)c1OC
InChIInChI=1S/C21H22N2O3/c1-24-18-12-15(13-19(25-2)20(18)26-3)17-11-14-7-4-5-8-16(14)21-22-9-6-10-23(17)21/h4-5,7-8,11-13H,6,9-10H2,1-3H3
InChIKeyVMLBRFHPYQRERG-UHFFFAOYSA-N
XLogP3.68
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The IUPAC name of 6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline (CID 10641599) is 6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline.
What is the SMILES notation for 6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The canonical SMILES for 6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline is COc1cc(C2=Cc3ccccc3C3=NCCCN23)cc(OC)c1OC.
What is the InChIKey of 6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The InChIKey is VMLBRFHPYQRERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-24-18-12-15(13-19(25-2)20(18)26-3)17-11-14-7-4-5-8-16(14)21-22-9-6-10-23(17)21/h4-5,7-8,11-13H,6,9-10H2,1-3H3.
What are the key properties of 6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline has a molecular weight of 350.42 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline is sourced from PubChem (CID 10641599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).