2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline

C23H22F3N3O3 — CID 150806520

IUPAC2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)CCN2CN=C(OCC4COCCO4)C=C32)cn1
InChIInChI=1S/C23H22F3N3O3/c24-23(25,26)21-4-2-17(11-27-21)15-1-3-19-16(9-15)5-6-29-14-28-22(10-20(19)29)32-13-18-12-30-7-8-31-18/h1-4,9-11,18H,5-8,12-14H2
InChIKeyKGZHQYAJGDDLRW-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.77
Rot. Bonds3

About 2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline

2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline (PubChem CID 150806520) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline
PubChem CID150806520
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)CCN2CN=C(OCC4COCCO4)C=C32)cn1
InChIInChI=1S/C23H22F3N3O3/c24-23(25,26)21-4-2-17(11-27-21)15-1-3-19-16(9-15)5-6-29-14-28-22(10-20(19)29)32-13-18-12-30-7-8-31-18/h1-4,9-11,18H,5-8,12-14H2
InChIKeyKGZHQYAJGDDLRW-UHFFFAOYSA-N
XLogP3.77
TPSA56.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol
CID 155124377
1-[2-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]ethynyl]cyclopentan-1-ol
CID 155124395
2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile
CID 123546026
9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline
CID 155124421
N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine
CID 123635033
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641870
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane
CID 161359999
2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617207
9-(2,6-dimethoxy-3-pyridinyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71615920
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
9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617672
4-(1,4-dioxan-2-ylmethoxy)-9-ethoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 145172990

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline?
The IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline (CID 150806520) is 2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline is FC(F)(F)c1ccc(-c2ccc3c(c2)CCN2CN=C(OCC4COCCO4)C=C32)cn1.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline?
The InChIKey is KGZHQYAJGDDLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c24-23(25,26)21-4-2-17(11-27-21)15-1-3-19-16(9-15)5-6-29-14-28-22(10-20(19)29)32-13-18-12-30-7-8-31-18/h1-4,9-11,18H,5-8,12-14H2.
What are the key properties of 2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline?
2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline has a molecular weight of 445.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline is sourced from PubChem (CID 150806520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).