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

C21H30N4O3 — CID 664605

IUPAC2-[3-(diethylamino)propylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCN(CC)CCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C21H30N4O3/c1-5-24(6-2)10-7-9-22-20-14-17-16-13-19(28-4)18(27-3)12-15(16)8-11-25(17)21(26)23-20/h12-14H,5-11H2,1-4H3,(H,22,23,26)
InChIKeyDNPIORVGMXAAGZ-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.63
Rot. Bonds9

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

2-[3-(diethylamino)propylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 664605) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[3-(diethylamino)propylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[3-(diethylamino)propylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID664605
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name2-[3-(diethylamino)propylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCN(CC)CCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C21H30N4O3/c1-5-24(6-2)10-7-9-22-20-14-17-16-13-19(28-4)18(27-3)12-15(16)8-11-25(17)21(26)23-20/h12-14H,5-11H2,1-4H3,(H,22,23,26)
InChIKeyDNPIORVGMXAAGZ-UHFFFAOYSA-N
XLogP2.63
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-[3-(diethylamino)propylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 664605) is 2-[3-(diethylamino)propylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[3-(diethylamino)propylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[3-(diethylamino)propylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CCN(CC)CCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2.
What is the InChIKey of 2-[3-(diethylamino)propylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is DNPIORVGMXAAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-5-24(6-2)10-7-9-22-20-14-17-16-13-19(28-4)18(27-3)12-15(16)8-11-25(17)21(26)23-20/h12-14H,5-11H2,1-4H3,(H,22,23,26).
What are the key properties of 2-[3-(diethylamino)propylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-[3-(diethylamino)propylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 386.50 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 664605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).