1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C17H20N2O4 — CID 176557023

IUPAC1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESC1COCCO1.COc1cc2n(c(=O)n1)CCc1ccccc1-2
InChIInChI=1S/C13H12N2O2.C4H8O2/c1-17-12-8-11-10-5-3-2-4-9(10)6-7-15(11)13(16)14-12;1-2-6-4-3-5-1/h2-5,8H,6-7H2,1H3;1-4H2
InChIKeyPHNYDEBSYLDXSS-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.51
Rot. Bonds1

About 1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 176557023) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID176557023
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESC1COCCO1.COc1cc2n(c(=O)n1)CCc1ccccc1-2
InChIInChI=1S/C13H12N2O2.C4H8O2/c1-17-12-8-11-10-5-3-2-4-9(10)6-7-15(11)13(16)14-12;1-2-6-4-3-5-1/h2-5,8H,6-7H2,1H3;1-4H2
InChIKeyPHNYDEBSYLDXSS-UHFFFAOYSA-N
XLogP1.51
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 123151108
9-methoxy-2-(oxan-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90242406
9,10-dimethoxy-2-(2-morpholin-4-ylethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 666085
9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617672
9-(2,6-dimethoxy-3-pyridinyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71615920
9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 162642975
4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one
CID 167207039
2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617207
2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 20896181
15-methoxy-11,16-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene
CID 18378699
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(2-methoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71616974
2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 163491913

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 176557023) is 1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is C1COCCO1.COc1cc2n(c(=O)n1)CCc1ccccc1-2.
What is the InChIKey of 1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is PHNYDEBSYLDXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2.C4H8O2/c1-17-12-8-11-10-5-3-2-4-9(10)6-7-15(11)13(16)14-12;1-2-6-4-3-5-1/h2-5,8H,6-7H2,1H3;1-4H2.
What are the key properties of 1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 316.36 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 176557023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).