2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C23H30N2O6 — CID 130413276

IUPAC2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCCOCCOc1ccc2c(c1)CCn1c-2cc(OCCC2COCCO2)nc1=O
InChIInChI=1S/C23H30N2O6/c1-2-8-27-10-12-29-18-3-4-20-17(14-18)5-7-25-21(20)15-22(24-23(25)26)31-9-6-19-16-28-11-13-30-19/h3-4,14-15,19H,2,5-13,16H2,1H3
InChIKeyUVDWROFRTLEFBQ-UHFFFAOYSA-N
MW430.50 g/mol
LogP2.46
Rot. Bonds10

About 2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 130413276) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID130413276
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCCOCCOc1ccc2c(c1)CCn1c-2cc(OCCC2COCCO2)nc1=O
InChIInChI=1S/C23H30N2O6/c1-2-8-27-10-12-29-18-3-4-20-17(14-18)5-7-25-21(20)15-22(24-23(25)26)31-9-6-19-16-28-11-13-30-19/h3-4,14-15,19H,2,5-13,16H2,1H3
InChIKeyUVDWROFRTLEFBQ-UHFFFAOYSA-N
XLogP2.46
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.46
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-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 167136265
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(2-methoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71616974
2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 163553752
2-(1,4-dioxan-2-ylmethoxy)-9-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617445
2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 163491913
2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 175340466
2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617207
9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617444
9-(2,6-dimethoxy-3-pyridinyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71615920
[4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate
CID 118875305
9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71616642
9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617672

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 130413276) is 2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CCCOCCOc1ccc2c(c1)CCn1c-2cc(OCCC2COCCO2)nc1=O.
What is the InChIKey of 2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is UVDWROFRTLEFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-2-8-27-10-12-29-18-3-4-20-17(14-18)5-7-25-21(20)15-22(24-23(25)26)31-9-6-19-16-28-11-13-30-19/h3-4,14-15,19H,2,5-13,16H2,1H3.
What are the key properties of 2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 430.50 g/mol, XLogP of 2.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 130413276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).