9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one

C25H30N3O3+ — CID 12788096

IUPAC9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(N(C)c3c(C)cc(C)cc3C)[n+](C)c(=O)n1CC2
InChIInChI=1S/C25H30N3O3/c1-15-10-16(2)24(17(3)11-15)26(4)23-14-20-19-13-22(31-7)21(30-6)12-18(19)8-9-28(20)25(29)27(23)5/h10-14H,8-9H2,1-7H3/q+1
InChIKeyDELXOHBXSTXSJV-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.61
Rot. Bonds4

About 9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one

9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one (PubChem CID 12788096) has the molecular formula C25H30N3O3+ and a molecular weight of 420.53 g/mol. Its IUPAC name is 9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one.

Molecular Properties

Compound Name9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one
PubChem CID12788096
Molecular FormulaC25H30N3O3+
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(N(C)c3c(C)cc(C)cc3C)[n+](C)c(=O)n1CC2
InChIInChI=1S/C25H30N3O3/c1-15-10-16(2)24(17(3)11-15)26(4)23-14-20-19-13-22(31-7)21(30-6)12-18(19)8-9-28(20)25(29)27(23)5/h10-14H,8-9H2,1-7H3/q+1
InChIKeyDELXOHBXSTXSJV-UHFFFAOYSA-N
XLogP3.61
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride
CID 3061953
2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 20896181
methyl 3-(3,5-dimethylphenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 89464199
2,3,8-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline
CID 45483590
2,3-dimethoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
CID 11833790
9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2020559
3-ethyl-2-hydroxy-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-4-one
CID 54705679
9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 135668173
2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2044491
2-(4-chloroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2041674
9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 13408606
2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
CID 176639921

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one?
The IUPAC name of 9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one (CID 12788096) is 9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one.
What is the SMILES notation for 9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one?
The canonical SMILES for 9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one is COc1cc2c(cc1OC)-c1cc(N(C)c3c(C)cc(C)cc3C)[n+](C)c(=O)n1CC2.
What is the InChIKey of 9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one?
The InChIKey is DELXOHBXSTXSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N3O3/c1-15-10-16(2)24(17(3)11-15)26(4)23-14-20-19-13-22(31-7)21(30-6)12-18(19)8-9-28(20)25(29)27(23)5/h10-14H,8-9H2,1-7H3/q+1.
What are the key properties of 9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one?
9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one has a molecular weight of 420.53 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-3-methyl-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-3-ium-4-one is sourced from PubChem (CID 12788096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).