N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine

C24H33N3O3 — CID 123635033

IUPACN-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine
SMILESC=C1N=C(OCC2COCCO2)C=C2c3ccc(NCC(C)(C)CC)cc3CCN12
InChIInChI=1S/C24H33N3O3/c1-5-24(3,4)16-25-19-6-7-21-18(12-19)8-9-27-17(2)26-23(13-22(21)27)30-15-20-14-28-10-11-29-20/h6-7,12-13,20,25H,2,5,8-11,14-16H2,1,3-4H3
InChIKeyFTFXQMFOYMHVLL-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.05
Rot. Bonds6

About N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine

N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine (PubChem CID 123635033) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine
PubChem CID123635033
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC NameN-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine
SMILESC=C1N=C(OCC2COCCO2)C=C2c3ccc(NCC(C)(C)CC)cc3CCN12
InChIInChI=1S/C24H33N3O3/c1-5-24(3,4)16-25-19-6-7-21-18(12-19)8-9-27-17(2)26-23(13-22(21)27)30-15-20-14-28-10-11-29-20/h6-7,12-13,20,25H,2,5,8-11,14-16H2,1,3-4H3
InChIKeyFTFXQMFOYMHVLL-UHFFFAOYSA-N
XLogP4.05
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline
CID 150806520
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
4-(1,4-dioxan-2-ylmethoxy)-9-ethoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 145172990
9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617444
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641870
2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 163491913
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
9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 170067506
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 146406571
9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline
CID 155124421
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(2-methoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71616974

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine?
The IUPAC name of N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine (CID 123635033) is N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine.
What is the SMILES notation for N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine?
The canonical SMILES for N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine is C=C1N=C(OCC2COCCO2)C=C2c3ccc(NCC(C)(C)CC)cc3CCN12.
What is the InChIKey of N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine?
The InChIKey is FTFXQMFOYMHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-5-24(3,4)16-25-19-6-7-21-18(12-19)8-9-27-17(2)26-23(13-22(21)27)30-15-20-14-28-10-11-29-20/h6-7,12-13,20,25H,2,5,8-11,14-16H2,1,3-4H3.
What are the key properties of N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine?
N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine has a molecular weight of 411.55 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine is sourced from PubChem (CID 123635033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).