9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C21H20N2O4 — CID 162656514

IUPAC9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1ccc2c(c1)CCn1c-2cc(OCCOc2ccccc2)nc1=O
InChIInChI=1S/C21H20N2O4/c1-25-17-7-8-18-15(13-17)9-10-23-19(18)14-20(22-21(23)24)27-12-11-26-16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3
InChIKeyOMHCYFREDYRTSZ-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.93
Rot. Bonds6

About 9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 162656514) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID162656514
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1ccc2c(c1)CCn1c-2cc(OCCOc2ccccc2)nc1=O
InChIInChI=1S/C21H20N2O4/c1-25-17-7-8-18-15(13-17)9-10-23-19(18)14-20(22-21(23)24)27-12-11-26-16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3
InChIKeyOMHCYFREDYRTSZ-UHFFFAOYSA-N
XLogP2.93
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 162656514) is 9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1ccc2c(c1)CCn1c-2cc(OCCOc2ccccc2)nc1=O.
What is the InChIKey of 9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is OMHCYFREDYRTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-25-17-7-8-18-15(13-17)9-10-23-19(18)14-20(22-21(23)24)27-12-11-26-16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 364.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-2-(2-phenoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 162656514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).