9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C19H24N2O3 — CID 123547540

IUPAC9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCOc1cc2n(c(=O)n1)CCc1cc(OCC(C)(C)C)ccc1-2
InChIInChI=1S/C19H24N2O3/c1-5-23-17-11-16-15-7-6-14(24-12-19(2,3)4)10-13(15)8-9-21(16)18(22)20-17/h6-7,10-11H,5,8-9,12H2,1-4H3
InChIKeyKZOKXHLZJCQVBQ-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.29
Rot. Bonds4

About 9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 123547540) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID123547540
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCOc1cc2n(c(=O)n1)CCc1cc(OCC(C)(C)C)ccc1-2
InChIInChI=1S/C19H24N2O3/c1-5-23-17-11-16-15-7-6-14(24-12-19(2,3)4)10-13(15)8-9-21(16)18(22)20-17/h6-7,10-11H,5,8-9,12H2,1-4H3
InChIKeyKZOKXHLZJCQVBQ-UHFFFAOYSA-N
XLogP3.29
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 123547540) is 9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CCOc1cc2n(c(=O)n1)CCc1cc(OCC(C)(C)C)ccc1-2.
What is the InChIKey of 9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is KZOKXHLZJCQVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-5-23-17-11-16-15-7-6-14(24-12-19(2,3)4)10-13(15)8-9-21(16)18(22)20-17/h6-7,10-11H,5,8-9,12H2,1-4H3.
What are the key properties of 9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 328.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 123547540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).