2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol

C25H23N5O5 — CID 130238624

IUPAC2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol
SMILESCOc1ncc(-c2ccc3c(c2)CCN2C3=CC(OCC3COc4ncccc4O3)=NC2O)cn1
InChIInChI=1S/C25H23N5O5/c1-32-24-27-11-17(12-28-24)15-4-5-19-16(9-15)6-8-30-20(19)10-22(29-25(30)31)33-13-18-14-34-23-21(35-18)3-2-7-26-23/h2-5,7,9-12,18,25,31H,6,8,13-14H2,1H3
InChIKeyXKFJUMITLUAIQX-UHFFFAOYSA-N
MW473.49 g/mol
LogP2.29
Rot. Bonds4

About 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol (PubChem CID 130238624) has the molecular formula C25H23N5O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol.

Molecular Properties

Compound Name2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol
PubChem CID130238624
Molecular FormulaC25H23N5O5
Molecular Weight473.49 g/mol
Exact Mass473.17
IUPAC Name2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol
SMILESCOc1ncc(-c2ccc3c(c2)CCN2C3=CC(OCC3COc4ncccc4O3)=NC2O)cn1
InChIInChI=1S/C25H23N5O5/c1-32-24-27-11-17(12-28-24)15-4-5-19-16(9-15)6-8-30-20(19)10-22(29-25(30)31)33-13-18-14-34-23-21(35-18)3-2-7-26-23/h2-5,7,9-12,18,25,31H,6,8,13-14H2,1H3
InChIKeyXKFJUMITLUAIQX-UHFFFAOYSA-N
XLogP2.29
TPSA111.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol with MolForge

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Related Compounds

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol
CID 130238606
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-hydroxy-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline-9-carbonitrile
CID 130238575
2-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-(1,3-oxazol-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol
CID 130238667
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(1-methylpyrazol-4-yl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90242169
3-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]benzonitrile
CID 90239965
5-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-N-methylpyridine-2-carboxamide
CID 76685023
9-(3-amino-3-methylbut-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90242297
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-ethenoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 176557026
2-[[(2R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90241651
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(3-hydroxyhex-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90242390
2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline
CID 150806520
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 123645698

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol?
The IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol (CID 130238624) is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol.
What is the SMILES notation for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol?
The canonical SMILES for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol is COc1ncc(-c2ccc3c(c2)CCN2C3=CC(OCC3COc4ncccc4O3)=NC2O)cn1.
What is the InChIKey of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol?
The InChIKey is XKFJUMITLUAIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5/c1-32-24-27-11-17(12-28-24)15-4-5-19-16(9-15)6-8-30-20(19)10-22(29-25(30)31)33-13-18-14-34-23-21(35-18)3-2-7-26-23/h2-5,7,9-12,18,25,31H,6,8,13-14H2,1H3.
What are the key properties of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol?
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol has a molecular weight of 473.49 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(2-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-ol is sourced from PubChem (CID 130238624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).