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

C17H19N3O3 — CID 2020559

IUPAC9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESC=CCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C17H19N3O3/c1-4-6-18-16-10-13-12-9-15(23-3)14(22-2)8-11(12)5-7-20(13)17(21)19-16/h4,8-10H,1,5-7H2,2-3H3,(H,18,19,21)
InChIKeyQKIDUTKHSMPSHI-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.08
Rot. Bonds5

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

9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 2020559) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID2020559
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESC=CCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C17H19N3O3/c1-4-6-18-16-10-13-12-9-15(23-3)14(22-2)8-11(12)5-7-20(13)17(21)19-16/h4,8-10H,1,5-7H2,2-3H3,(H,18,19,21)
InChIKeyQKIDUTKHSMPSHI-UHFFFAOYSA-N
XLogP2.08
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 2020559) is 9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is C=CCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2.
What is the InChIKey of 9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is QKIDUTKHSMPSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-4-6-18-16-10-13-12-9-15(23-3)14(22-2)8-11(12)5-7-20(13)17(21)19-16/h4,8-10H,1,5-7H2,2-3H3,(H,18,19,21).
What are the key properties of 9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 313.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-2-(prop-2-enylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 2020559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).