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

C18H20N2O5 — CID 86688463

IUPAC2-(1,4-dioxan-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIInChI=1S/C18H20N2O5/c1-22-13-2-3-15-12(8-13)4-5-20-16(15)9-17(19-18(20)21)25-11-14-10-23-6-7-24-14/h2-3,8-9,14H,4-7,10-11H2,1H3
InChIKeyKFLOTFVSWTXWOA-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.27
Rot. Bonds4

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

2-(1,4-dioxan-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 86688463) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID86688463
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-(1,4-dioxan-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIInChI=1S/C18H20N2O5/c1-22-13-2-3-15-12(8-13)4-5-20-16(15)9-17(19-18(20)21)25-11-14-10-23-6-7-24-14/h2-3,8-9,14H,4-7,10-11H2,1H3
InChIKeyKFLOTFVSWTXWOA-UHFFFAOYSA-N
XLogP1.27
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 86688463) is 2-(1,4-dioxan-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is KFLOTFVSWTXWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-22-13-2-3-15-12(8-13)4-5-20-16(15)9-17(19-18(20)21)25-11-14-10-23-6-7-24-14/h2-3,8-9,14H,4-7,10-11H2,1H3.
What are the key properties of 2-(1,4-dioxan-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(1,4-dioxan-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 344.37 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 86688463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).