SCS-C005910

7,8-dihydroimidazo-[1,5-c]-pyrimidin-5(6H)-one

Pathway: Alkaloids Superclass: Histidine alkaloids Class: Imidazole alkaloids

Chemical Structure

Structure of 7,8-dihydroimidazo-[1,5-c]-pyrimidin-5(6H)-one

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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Source Information

Aplysina sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Verongiida Family Aplysinidae Genus Aplysina Species NA

South China Sea · 20–38 m · 8°39,9 N, 111°41,6 E

DOI: 10.1177/1934578x1000500307 · Natural Product Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

137.1 Da

Threshold ≤ 500

ALogP

-0.00

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C6H7N3O

Molecular Weight:

137.1420 Da

SMILES:

O=C1NCCc2cncn21

InChIKey:

                        AZFYLSFUALTNAY-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C6H7N3O/c10-6-8-2-1-5-3-7-4-9(5)6/h3-4H,1-2H2,(H,8,10)

Calculated Properties

ALogP:

-0.003 lipophilicity

TPSA:

46.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005910

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Histidine alkaloids

NPClassifier Class:

Imidazole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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