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

C24H26N2O5 — CID 7093146

IUPAC2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCCCOc1ccc(Oc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1
InChIInChI=1S/C24H26N2O5/c1-4-5-12-30-17-6-8-18(9-7-17)31-23-15-20-19-14-22(29-3)21(28-2)13-16(19)10-11-26(20)24(27)25-23/h6-9,13-15H,4-5,10-12H2,1-3H3
InChIKeyOTDWXAAVEVDMMT-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.45
Rot. Bonds8

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

2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 7093146) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID7093146
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCCCOc1ccc(Oc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1
InChIInChI=1S/C24H26N2O5/c1-4-5-12-30-17-6-8-18(9-7-17)31-23-15-20-19-14-22(29-3)21(28-2)13-16(19)10-11-26(20)24(27)25-23/h6-9,13-15H,4-5,10-12H2,1-3H3
InChIKeyOTDWXAAVEVDMMT-UHFFFAOYSA-N
XLogP4.45
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 7093146) is 2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CCCCOc1ccc(Oc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1.
What is the InChIKey of 2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is OTDWXAAVEVDMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-5-12-30-17-6-8-18(9-7-17)31-23-15-20-19-14-22(29-3)21(28-2)13-16(19)10-11-26(20)24(27)25-23/h6-9,13-15H,4-5,10-12H2,1-3H3.
What are the key properties of 2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 422.48 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 7093146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).