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27653-67-4 | 2,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]-, 3-oxide
CAS No: 27653-67-4 Catalog No: AG002UCH MDL No:
Product Description
Catalog Number:
AG002UCH
Chemical Name:
2,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]-, 3-oxide
CAS Number:
27653-67-4
Molecular Formula:
C14H18N4O4
Molecular Weight:
306.3171
IUPAC Name:
3-hydroxy-2-imino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine
InChI:
InChI=1S/C14H18N4O4/c1-20-10-5-8(6-11(21-2)12(10)22-3)4-9-7-17-14(16)18(19)13(9)15/h5-7,16,19H,4,15H2,1-3H3
InChI Key:
YQVPBGLBUGARPD-UHFFFAOYSA-N
SMILES:
COc1cc(Cc2cnc([n+](c2N)[O-])N)cc(c1OC)OC
Properties
Complexity:
466
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.133g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
306.322g/mol
Monoisotopic Mass:
306.133g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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