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

C20H19N3O3 — CID 945686

IUPAC2-anilino-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(Nc3ccccc3)nc(=O)n1CC2
InChIInChI=1S/C20H19N3O3/c1-25-17-10-13-8-9-23-16(15(13)11-18(17)26-2)12-19(22-20(23)24)21-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,21,22,24)
InChIKeyOHTOTKYOBIXMDC-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.23
Rot. Bonds4

About 2-anilino-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-anilino-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 945686) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-anilino-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-anilino-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID945686
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-anilino-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(Nc3ccccc3)nc(=O)n1CC2
InChIInChI=1S/C20H19N3O3/c1-25-17-10-13-8-9-23-16(15(13)11-18(17)26-2)12-19(22-20(23)24)21-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,21,22,24)
InChIKeyOHTOTKYOBIXMDC-UHFFFAOYSA-N
XLogP3.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)amino)-N-(4-fluorophenyl)acetamide (34a)
CID 86766181
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)-N-(4-fluorophenyl)acetamide (35a)
CID 86766188
9,10-dimethoxy-2-(p-tolylamino)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-one
CID 2024661
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
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
N-(4-fluorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2812735

Frequently Asked Questions

What is the IUPAC name of 2-anilino-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-anilino-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 945686) is 2-anilino-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-anilino-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-anilino-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)-c1cc(Nc3ccccc3)nc(=O)n1CC2.
What is the InChIKey of 2-anilino-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is OHTOTKYOBIXMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-25-17-10-13-8-9-23-16(15(13)11-18(17)26-2)12-19(22-20(23)24)21-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,21,22,24).
What are the key properties of 2-anilino-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-anilino-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 349.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 945686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).