2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C25H29N3O3 — CID 3059451

IUPAC2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCN(c1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2)c1c(C)cc(C)cc1C
InChIInChI=1S/C25H29N3O3/c1-7-27(24-16(3)10-15(2)11-17(24)4)23-14-20-19-13-22(31-6)21(30-5)12-18(19)8-9-28(20)25(29)26-23/h10-14H,7-9H2,1-6H3
InChIKeySXYJSLIWXBRHJT-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.57
Rot. Bonds5

About 2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 3059451) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID3059451
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCN(c1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2)c1c(C)cc(C)cc1C
InChIInChI=1S/C25H29N3O3/c1-7-27(24-16(3)10-15(2)11-17(24)4)23-14-20-19-13-22(31-6)21(30-5)12-18(19)8-9-28(20)25(29)26-23/h10-14H,7-9H2,1-6H3
InChIKeySXYJSLIWXBRHJT-UHFFFAOYSA-N
XLogP4.57
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one with MolForge

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Related Compounds

Trequinsin
CID 5537
4H-Pyrimido[6,1-a]isoquinolin-4-one, 2,3,6,7-tetrahydro-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-, hydrochloride (1:1)
CID 3060974
N-[2-[6,7-Dihydro-9,10-dimethoxy-4-oxo-2-[(2,4,6-trimethylphenyl)imino]-2H-pyrimido[6,1-a]isoquinolin-3(4H)-yl]ethyl]urea
CID 9934746
9,10-dimethoxy-2-(p-tolylamino)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-one
CID 2024661
9,10-dimethoxy-2-(phenylamino)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-one
CID 945686
9,10-Dimethoxy-2-(2-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2004899
9,10-Dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 1992412
2-(4-Fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2025961
2-(benzylamino)-9,10-dimethoxy-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-one
CID 1758434
2-((2-ethoxyphenyl)amino)-9,10-dimethoxy-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-one
CID 1765709
6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 4750171
4H-Pyrimido(6,1-a)isoquinolin-4-one, 6,7-dihydro-9,10-dimethoxy-2-((2,4,6-trimethylphenyl)amino)-, hydrochloride, hydrate (1:1:2)
CID 3059448

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 3059451) is 2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CCN(c1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is SXYJSLIWXBRHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-7-27(24-16(3)10-15(2)11-17(24)4)23-14-20-19-13-22(31-6)21(30-5)12-18(19)8-9-28(20)25(29)26-23/h10-14H,7-9H2,1-6H3.
What are the key properties of 2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 419.53 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-2,4,6-trimethylanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 3059451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).