CAS 76536-66-8

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Also known as: 2-(mesitylamino)-9,10-dimethoxy-6,7-dihydro-4h-pyrimido[6,1-a]isoquinolin-4-one, 76536-66-8, 7jg2fsx72l, Chembl38347, Schembl5113231, Schembl9715827

Molecular Formula

C₂₃H₂₅N₃O₃

Molecular Weight

391.5 g/mol

InChI Key

FJVQNSDTSROABN-UHFFFAOYSA-N

FDA UNII

7JG2FSX72L

1 2D Structure

CAS 76536-66-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C23H25N3O3/c1-13-8-14(2)22(15(3)9-13)24-21-12-18-17-11-20(29-5)19(28-4)10-16(17)6-7-26(18)23(27)25-21/h8-12H,6-7H2,1-5H3,(H,24,25,27)

2.1.3 InChI Key

FJVQNSDTSROABN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C(=C1)C)NC2=NC(=O)N3CCC4=CC(=C(C=C4C3=C2)OC)OC)C

2.2 Other Identifiers

2.2.1 UNII

7JG2FSX72L

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2-(mesitylamino)-9,10-dimethoxy-6,7-dihydro-4h-pyrimido[6,1-a]isoquinolin-4-one

2. 76536-66-8

3. 7jg2fsx72l

4. Chembl38347

5. Schembl5113231

6. Schembl9715827

7. Fjvqnsdtsroabn-uhfffaoysa-n

8. Stl348665

9. Akos022125807

10. Cs-0455638

11. 9,10-dimethoxy-2-(2,4,6-trimethylanilino)-6,7-dihydro-4h-pyrimido(6,1-a)isoquinolin-4one

12. 4h-pyrimido[6,1-a]isoquinolin-4-one, 6,7-dihydro-9,10-dimethoxy-2-[(2,4,6-trimethylphenyl)amino]-

13. 6,7-dihydro-9,10-dimethoxy-2-[(2,4,6-trimethylphenyl)amino]-4h-pyrimido[6,1-a]isoquinolin-4-one

14. 9,10-dimethoxy-2-(2,4,6-trimethyl-anilino)-6,7-dihydro-4h-pyrimido(6,1-a)isoquinolin-4-one

15. 9,10-dimethoxy-2-(2,4,6-trimethylanilino)-6,7-dihydro-4h-pyrimido(6,1-a)isoquinolin-4-one

16. 9,10-dimethoxy-2-(2,4,6-trimethylphenylimino)-3,4,6,7-tetrahydro-2h-pyrimido[6,1-a]isoquinolin-4-one

17. 9,10-dimethoxy-2-[(2,4,6-trimethylphenyl)amino]-6,7-dihydro-4h-pyrimido[6,1-a]isoquinolin-4-one

2.4 Create Date

2005-07-13

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₅N₃O₃
Molecular Weight	391.5 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	63.2
Heavy Atom Count	29
Formal Charge	0
Complexity	679
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1