2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-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 0.01 ALOGPS
logS -2.8 ALOGPS
Water Solubility 4.75e-01 g/l ALOGPS
logP 0.3 ChemAxon
IUPAC Name 2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)-3,4-dihydroquinazolin-4-one ChemAxon
Traditional IUPAC Name 2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)-3H-quinazolin-4-one ChemAxon
Molecular Weight 293.388 ChemAxon
Monoisotopic Weight 293.131030945 ChemAxon
SMILES CN(C)CCSCC1=C2N=C(N)NC(=O)C2=CC(N)=C1 ChemAxon
Molecular Formula C13H19N5OS ChemAxon
InChI InChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19) ChemAxon
InChIKey InChIKey=FDIXHXDLCOSDFY-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 96.74 ChemAxon
Refractivity 86.61 ChemAxon
Polarizability 32.13 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 11.4 ChemAxon
pKa (strongest basic) 8.96 ChemAxon
Physiological Charge 1 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)