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

C22H22N2O4 — CID 20896181

IUPAC2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(Oc3cccc(C)c3C)nc(=O)n1CC2
InChIInChI=1S/C22H22N2O4/c1-13-6-5-7-18(14(13)2)28-21-12-17-16-11-20(27-4)19(26-3)10-15(16)8-9-24(17)22(25)23-21/h5-7,10-12H,8-9H2,1-4H3
InChIKeyCATFHXWKWGGAPX-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.89
Rot. Bonds4

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

2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 20896181) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID20896181
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(Oc3cccc(C)c3C)nc(=O)n1CC2
InChIInChI=1S/C22H22N2O4/c1-13-6-5-7-18(14(13)2)28-21-12-17-16-11-20(27-4)19(26-3)10-15(16)8-9-24(17)22(25)23-21/h5-7,10-12H,8-9H2,1-4H3
InChIKeyCATFHXWKWGGAPX-UHFFFAOYSA-N
XLogP3.89
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 20896181) is 2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)-c1cc(Oc3cccc(C)c3C)nc(=O)n1CC2.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is CATFHXWKWGGAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-13-6-5-7-18(14(13)2)28-21-12-17-16-11-20(27-4)19(26-3)10-15(16)8-9-24(17)22(25)23-21/h5-7,10-12H,8-9H2,1-4H3.
What are the key properties of 2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 378.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 20896181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).