9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C21H21N3O5 — CID 162642975

IUPAC9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(OCCOc3ccccn3)nc(=O)n1CC2
InChIInChI=1S/C21H21N3O5/c1-26-17-11-14-6-8-24-16(15(14)12-18(17)27-2)13-20(23-21(24)25)29-10-9-28-19-5-3-4-7-22-19/h3-5,7,11-13H,6,8-10H2,1-2H3
InChIKeyQPFPRIJHUREJAO-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.34
Rot. Bonds7

About 9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 162642975) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID162642975
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(OCCOc3ccccn3)nc(=O)n1CC2
InChIInChI=1S/C21H21N3O5/c1-26-17-11-14-6-8-24-16(15(14)12-18(17)27-2)13-20(23-21(24)25)29-10-9-28-19-5-3-4-7-22-19/h3-5,7,11-13H,6,8-10H2,1-2H3
InChIKeyQPFPRIJHUREJAO-UHFFFAOYSA-N
XLogP2.34
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9,10-dimethoxy-2-(2-morpholin-4-ylethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 666085
2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 7093146
9,10-dimethoxy-2-(pyridin-2-ylmethylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 665278
2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 20896181
2-chloro-9-ethoxy-10-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 146299674
2,3-dimethoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
CID 11833790
9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2020559
1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 176557023
2-(4-chloroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2041674
2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2044491
2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2031880
9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride
CID 54583747

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 162642975) is 9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)-c1cc(OCCOc3ccccn3)nc(=O)n1CC2.
What is the InChIKey of 9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is QPFPRIJHUREJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-26-17-11-14-6-8-24-16(15(14)12-18(17)27-2)13-20(23-21(24)25)29-10-9-28-19-5-3-4-7-22-19/h3-5,7,11-13H,6,8-10H2,1-2H3.
What are the key properties of 9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 395.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 162642975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).