CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)I)OC
CAS: 865305-30-2
Name: 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
SMILES: CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)I)OC

Molecular Processing

Molecular formula
C14H17IN4O2
Molecular weight
400.22
Exact mass
400.0396
XLogP
3.17
TPSA
96.28
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
21
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.286
Molar refractivity
90.73

Supplementary Information

InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Synonyme
5-(5-IODO-2-ISOPROPYL-4-METHOXYPHENOXY)PYRIMIDINE-2,4-DIAMINERefChem:913192865305-30-2AF-3532,4-Pyrimidinediamine, 5-[5-iodo-4-methoxy-2-(1-methylethyl)phenoxy]-AF353AF 3535-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamineCHEMBL5263075-(5-iodo-2-isopropyl-4-methoxy-phenoxy)-pyrimidine-2,4-diamineAATPYXMXFBBKFO-UHFFFAOYSA-NGTPL4125orb1306512SCHEMBL1494138SCHEMBL29358827SCHEMBL29448550C14H17IN4O2DTXSID90580447AF-353(Ro-4)EX-A1635AF-353(Ro-4)?BDBM50257636MFCD18782750AKOS026750345CS-5061NCGC00484064-01BA165790HY-14483MS-26787DB-123704
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