2,4-Diamino-5-(3,4,5-Trimethoxy-Benzyl)-Pyrimidin-1-Ium

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Anisoles

Organic compounds

Benzenoids

Benzene and substituted derivatives

Phenol ethers

Calculated Property

kind Value Source
logP 0.03 ALOGPS
logS -3.1 ALOGPS
Water Solubility 2.83e-01 g/l ALOGPS
logP 1.28 ChemAxon
IUPAC Name 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium ChemAxon
Traditional IUPAC Name 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium ChemAxon
Molecular Weight 291.3257 ChemAxon
Monoisotopic Weight 291.145715494 ChemAxon
SMILES COC1=CC(CC2=C[NH+]=C(N)N=C2N)=CC(OC)=C1OC ChemAxon
Molecular Formula C14H19N4O3 ChemAxon
InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1 ChemAxon
InChIKey InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-O ChemAxon
Polar Surface Area (PSA) 106.76 ChemAxon
Refractivity 81.67 ChemAxon
Polarizability 30.11 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 17.33 ChemAxon
pKa (strongest basic) 7.16 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

  • Dihydrofolate reductase : in Lactobacillus casei
  • Dihydrofolate reductase : in Human