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

C22H23N3O4 — CID 4036161

IUPAC2-(4-ethoxyanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCOc1ccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1
InChIInChI=1S/C22H23N3O4/c1-4-29-16-7-5-15(6-8-16)23-21-13-18-17-12-20(28-3)19(27-2)11-14(17)9-10-25(18)22(26)24-21/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,24,26)
InChIKeyIVYBHLHKXBSWKS-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.63
Rot. Bonds6

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

2-(4-ethoxyanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 4036161) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-(4-ethoxyanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(4-ethoxyanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID4036161
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-(4-ethoxyanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCOc1ccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1
InChIInChI=1S/C22H23N3O4/c1-4-29-16-7-5-15(6-8-16)23-21-13-18-17-12-20(28-3)19(27-2)11-14(17)9-10-25(18)22(26)24-21/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,24,26)
InChIKeyIVYBHLHKXBSWKS-UHFFFAOYSA-N
XLogP3.63
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(4-ethoxyanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 4036161) is 2-(4-ethoxyanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(4-ethoxyanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(4-ethoxyanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CCOc1ccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1.
What is the InChIKey of 2-(4-ethoxyanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is IVYBHLHKXBSWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-29-16-7-5-15(6-8-16)23-21-13-18-17-12-20(28-3)19(27-2)11-14(17)9-10-25(18)22(26)24-21/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,24,26).
What are the key properties of 2-(4-ethoxyanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(4-ethoxyanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 393.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 4036161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).