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130623-81-3 | 4,5-Pyrimidinediamine, 6-chloro-N4,N4-dimethyl-
CAS No: 130623-81-3 Catalog No: AG000UQ4 MDL No:MFCD03701725
Product Description
Catalog Number:
AG000UQ4
Chemical Name:
4,5-Pyrimidinediamine, 6-chloro-N4,N4-dimethyl-
CAS Number:
130623-81-3
Molecular Formula:
C6H9ClN4
Molecular Weight:
172.6155
MDL Number:
MFCD03701725
IUPAC Name:
6-chloro-4-N,4-N-dimethylpyrimidine-4,5-diamine
InChI:
InChI=1S/C6H9ClN4/c1-11(2)6-4(8)5(7)9-3-10-6/h3H,8H2,1-2H3
InChI Key:
RFKXBMROGCCOFS-UHFFFAOYSA-N
SMILES:
CN(c1ncnc(c1N)Cl)C
Properties
Complexity:
130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.052g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
172.616g/mol
Monoisotopic Mass:
172.052g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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