9,10-Dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C21H21N3O3 — CID 1992412

IUPAC9,10-dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCC1=CC(=CC=C1)NC2=NC(=O)N3CCC4=CC(=C(C=C4C3=C2)OC)OC
InChIInChI=1S/C21H21N3O3/c1-13-5-4-6-15(9-13)22-20-12-17-16-11-19(27-3)18(26-2)10-14(16)7-8-24(17)21(25)23-20/h4-6,9-12H,7-8H2,1-3H3,(H,22,23,25)
InChIKeyBUXHCEJLLKQAGC-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.80
Rot. Bonds4

About 9,10-Dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9,10-Dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 1992412) has the molecular formula C21H21N3O3 and a molecular weight of 363.40 g/mol. Its IUPAC name is 9,10-dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9,10-Dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID1992412
Molecular FormulaC21H21N3O3
Molecular Weight363.40 g/mol
Exact Mass363.16
IUPAC Name9,10-dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCC1=CC(=CC=C1)NC2=NC(=O)N3CCC4=CC(=C(C=C4C3=C2)OC)OC
InChIInChI=1S/C21H21N3O3/c1-13-5-4-6-15(9-13)22-20-12-17-16-11-19(27-3)18(26-2)10-14(16)7-8-24(17)21(25)23-20/h4-6,9-12H,7-8H2,1-3H3,(H,22,23,25)
InChIKeyBUXHCEJLLKQAGC-UHFFFAOYSA-N
XLogP2.80
TPSA63.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity632

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9,10-Dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one 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

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
Benafentrine
CID 3084603
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)-N-phenylacetamide (HWL-892)
CID 86766187
2-(4-Fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2025961
N-(4-fluorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2812735
6,7-dimethoxy-1-methyl-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2812737
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)acetamide
CID 4902156

Frequently Asked Questions

What is the IUPAC name of 9,10-Dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9,10-Dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 1992412) is 9,10-dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9,10-Dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9,10-Dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CC1=CC(=CC=C1)NC2=NC(=O)N3CCC4=CC(=C(C=C4C3=C2)OC)OC.
What is the InChIKey of 9,10-Dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is BUXHCEJLLKQAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-5-4-6-15(9-13)22-20-12-17-16-11-19(27-3)18(26-2)10-14(16)7-8-24(17)21(25)23-20/h4-6,9-12H,7-8H2,1-3H3,(H,22,23,25).
What are the key properties of 9,10-Dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9,10-Dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 363.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-Dimethoxy-2-(3-methylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 1992412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).