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4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol hydrobromide

4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol hydrobromide

CAS: 2682114-46-9

Formula: C13H17BrN4O3

SMILES: Br.COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1O

IUPAC: 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol hydrobromide

InChI: InChI=1S/C13H16N4O3.BrH/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14;/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17);1H

Composition: C (43.71%), H (4.80%), Br (22.37%), N (15.68%), O (13.44%)

Molar Mass: 357.208

Atom Count: 38

Heavy Atom Count: 21

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 356.048403
Formal Charge 0
FSP3 0.23
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 7
Hydrogen Bond Donor Count 3
InChIKey VVBZXRBYSNFNEY-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 77.03
Topological Polar Surface Area 116.51
Polarizability 27.86
Ring Count 2
Rotatable Bond Count 4

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