5-[5-Iodo-4-methoxy-2-(1-methylethyl)phenoxy]-2,4-pyrimidinediamine

C14H17IN4O2CAS 865305-30-2400.22 g/mol

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OONHNHHNHNI
Aryl halideEther

Properties

Molecular formula
C14H17IN4O2
Molar mass
400.22 g/mol
Exact mass
400.0396 Da
logP
2.83Crippen estimate
Polar surface area
97.7 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
865305-30-2
SMILES
COc1cc(C(C)C)c(Oc2c[nH]c(=N)[nH]c2=N)cc1I
InChIKey
AATPYXMXFBBKFO-UHFFFAOYSA-N
InChI
InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)

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Names and synonyms

4 names
  • 2,4-Pyrimidinediamine, 5-[5-iodo-4-methoxy-2-(1-methylethyl)phenoxy]-
  • Ro 4
  • AF 353
  • 5-(5-Iodo-2-isopropyl-4-methoxyphenoxy)pyrimidine-2,4-diamine

Work with 5-[5-Iodo-4-methoxy-2-(1-methylethyl)phenoxy]-2,4-pyrimidinediamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ormetoprim6981-18-643 % similar Trimethoprim738-70-540 % similar Diaveridine5355-16-840 % similar 1,4-Diiodo-2,5-dimethoxybenzene51560-21-539 % similar Trimethoprim lactate23256-42-036 % similar 2C-I69587-11-733 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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