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AF-353

CAT: 0931-T2087-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T2087-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
865305-30-2
Target
P2X Receptor
Related Pathways
Membrane transporter/Ion channel, Neuroscience
Purity
0.99356
Bioactivity
AF-353 (Ro-4), an effective and orally bioavailable antagonist of the P2X3/P2X2/3 receptor, inhibits human and rat P2X3 (pIC50= 8.0) .
Smiles
COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
Molecular Formula
C14H17IN4O2
Molecular Weight
400.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-(5-Iodo-2-isopropyl-4-methoxyphenoxy)pyrimidine-2,4-diamine

a P2X3 and P2X2/3 receptor antagonist; structure in first source

CAS Number865305-30-2
PubChem CID15953802
IUPAC Name5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
Molecular FormulaC14H17IN4O2
Molecular Weight400.21
XLogP2.8
Topological Polar Surface Area96.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity334
SMILES
CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)I)OC
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)
InChIKey
AATPYXMXFBBKFO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(5-Iodo-2-isopropyl-4-methoxyphenoxy)pyrimidine-2,4-diamine
CAS: 865305-30-2
CID: 15953802
Formula: C14H17IN4O2
MW: 400.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.21
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass400.03962
Monoisotopic Mass400.03962
Topological Polar Surface Area96.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity334
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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