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865305-30-2 | 2,4-Pyrimidinediamine, 5-[5-iodo-4-methoxy-2-(1-methylethyl)phenoxy]-
CAS No: 865305-30-2 Catalog No: AG0036CF MDL No:
Product Description
Catalog Number:
AG0036CF
Chemical Name:
2,4-Pyrimidinediamine, 5-[5-iodo-4-methoxy-2-(1-methylethyl)phenoxy]-
CAS Number:
865305-30-2
Molecular Formula:
C14H17IN4O2
Molecular Weight:
400.2149
IUPAC Name:
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
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)
InChI Key:
AATPYXMXFBBKFO-UHFFFAOYSA-N
SMILES:
COc1cc(C(C)C)c(cc1I)Oc1cnc(nc1N)N
Properties
Complexity:
334
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.04g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
400.22g/mol
Monoisotopic Mass:
400.04g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| AF-353, a novel, potent and orally bioavailable P2X3/P2X2/3 receptor antagonist. | British journal of pharmacology 20100701 |
| Identification and SAR of novel diaminopyrimidines. Part 2: The discovery of RO-51, a potent and selective, dual P2X(3)/P2X(2/3) antagonist for the treatment of pain. | Bioorganic & medicinal chemistry letters 20090315 |
| Identification and SAR of novel diaminopyrimidines. Part 1: The discovery of RO-4, a dual P2X(3)/P2X(2/3) antagonist for the treatment of pain. | Bioorganic & medicinal chemistry letters 20090315 |
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