2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Quinazolinamines

Organic compounds

Organoheterocyclic compounds

Naphthyridines

Quinazolines

Calculated Property

kind Value Source
logP 1.34 ALOGPS
logS -2.8 ALOGPS
Water Solubility 4.35e-01 g/l ALOGPS
logP 1.31 ChemAxon
IUPAC Name 2,6-diamino-8-[(propylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one ChemAxon
Traditional IUPAC Name 2,6-diamino-8-[(propylsulfanyl)methyl]-3H-quinazolin-4-one ChemAxon
Molecular Weight 264.347 ChemAxon
Monoisotopic Weight 264.104481844 ChemAxon
SMILES CCCSCC1=CC(N)=CC2=C1N=C(N)NC2=O ChemAxon
Molecular Formula C12H16N4OS ChemAxon
InChI InChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17) ChemAxon
InChIKey InChIKey=RSKNEWMEOVQZII-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 93.5 ChemAxon
Refractivity 77.71 ChemAxon
Polarizability 28.69 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 11.4 ChemAxon
pKa (strongest basic) 5.87 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Queuine tRNA-ribosyltransferase : in Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)