2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-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 0.26 ALOGPS
logS -3.1 ALOGPS
Water Solubility 2.20e-01 g/l ALOGPS
logP 0.48 ChemAxon
IUPAC Name 2,6-diamino-8-[(1H-imidazol-2-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one ChemAxon
Traditional IUPAC Name 2,6-diamino-8-[(1H-imidazol-2-ylsulfanyl)methyl]-3H-quinazolin-4-one ChemAxon
Molecular Weight 288.328 ChemAxon
Monoisotopic Weight 288.079329726 ChemAxon
SMILES NC1=NC2=C(C=C(N)C=C2CSC2=NC=CN2)C(=O)N1 ChemAxon
Molecular Formula C12H12N6OS ChemAxon
InChI InChI=1S/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19) ChemAxon
InChIKey InChIKey=CEWKWXPCQGWWBM-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 122.18 ChemAxon
Refractivity 80.74 ChemAxon
Polarizability 29.14 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 11.18 ChemAxon
pKa (strongest basic) 5.91 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 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)