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5270-94-0 | 4,6-Dimethoxypyrimidine
CAS No: 5270-94-0 Catalog No: AG003KJN MDL No:MFCD00955844
Product Description
Catalog Number:
AG003KJN
Chemical Name:
4,6-Dimethoxypyrimidine
CAS Number:
5270-94-0
Molecular Formula:
C6H8N2O2
Molecular Weight:
140.1399
MDL Number:
MFCD00955844
IUPAC Name:
4,6-dimethoxypyrimidine
InChI:
InChI=1S/C6H8N2O2/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3
InChI Key:
FPSPPRZKBUVEJQ-UHFFFAOYSA-N
SMILES:
COc1ncnc(c1)OC
NSC Number:
90418
Properties
Complexity:
89.7
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
140.059g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
140.142g/mol
Monoisotopic Mass:
140.059g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| 4,6-Dimeth-oxy-2-(methyl-sulfon-yl)pyrimidine. | Acta crystallographica. Section E, Structure reports online 20100801 |
| Methyl 2,6-bis-[(5-chloro-4,6-dimeth-oxy-pyrimidin-2-yl)-oxy]benzoate. | Acta crystallographica. Section E, Structure reports online 20100701 |
| Methyl 2,6-bis-[(5-bromo-4,6-dimeth-oxy-pyrimidin-2-yl)-oxy]benzoate. | Acta crystallographica. Section E, Structure reports online 20100701 |
| Rational design based on bioactive conformation analysis of pyrimidinylbenzoates as acetohydroxyacid synthase inhibitors by integrating molecular docking, CoMFA, CoMSIA, and DFT calculations. | Journal of chemical information and modeling 20070101 |
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