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Ormetoprim-d6

CAT: 0572-TRC-O686802-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O686802-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346602-49-0
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])Oc1cc(C)c(Cc2cnc(N)nc2N)cc1OC([2H])([2H])[2H]
Molecular Formula
C14 D6 H12 N4 O2
Molecular Weight
280.355
InChI
InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)/i2D3,3D3
Additionnal Information
IUPAC name: 5-[[2-methyl-4,5-bis(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine
Shipping Conditions
Room Temperature

Chemical Information

Ormetoprim-d6
CAS Number1346602-49-0
PubChem CID71751340
IUPAC Name5-[[2-methyl-4,5-bis(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine
Molecular FormulaC14H18N4O2
Molecular Weight280.35
XLogP1.2
Topological Polar Surface Area96.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity305
SMILES
[2H]C([2H])([2H])OC1=C(C=C(C(=C1)C)CC2=CN=C(N=C2N)N)OC([2H])([2H])[2H]
InChI
InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)/i2D3,3D3
InChIKey
KEEYRKYKLYARHO-XERRXZQWSA-N
Chemical Structure
2D Structure
2D structure of Ormetoprim-d6
CAS: 1346602-49-0
CID: 71751340
Formula: C14H18N4O2
MW: 280.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight280.35
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass280.18063631
Monoisotopic Mass280.18063631
Topological Polar Surface Area96.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity305
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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