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

C₁₄H₁₇IN₄O₂CAS 865305-30-2400.22 g/mol

Open in Covalent MOL file

Aryl halide Ether

Properties

Molecular formula: C₁₄H₁₇IN₄O₂
Molar mass: 400.22 g/mol
Exact mass: 400.0396 Da
logP: 2.83Crippen estimate
Polar surface area: 97.7 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 4

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

3 names

2,4-Pyrimidinediamine, 5-[5-iodo-4-methoxy-2-(1-methylethyl)phenoxy]-
Ro 4
AF 353

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 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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