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Pyrimethanil-d5 (phenyl-d5)

CAT: 0572-TRC-P997251-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P997251-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2118244-83-8
Synonyms
Pyrimethanil D5 (phenyl-D5); Pyrimethanil D5 (phenyl D5)
Hazard Statement
Harmful if inhaled; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c([2H])c(Nc2nc(C)cc(C)n2)c([2H])c1[2H]
Molecular Formula
C12 2H5 H8 N3
Molecular Weight
204.28
InChI
InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)/i3D,4D,5D,6D,7D
Additionnal Information
IUPAC name: 4,6-dimethyl-N-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-amine
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4,6-dimethyl-N-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-amine
CAS Number2118244-83-8
PubChem CID124202821
IUPAC Name4,6-dimethyl-N-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-amine
Molecular FormulaC12H13N3
Molecular Weight204.28
XLogP2.9
Topological Polar Surface Area37.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity179
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])NC2=NC(=CC(=N2)C)C)[2H])[2H]
InChI
InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)/i3D,4D,5D,6D,7D
InChIKey
ZLIBICFPKPWGIZ-DKFMXDSJSA-N
Chemical Structure
2D Structure
2D structure of 4,6-dimethyl-N-(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-2-amine
CAS: 2118244-83-8
CID: 124202821
Formula: C12H13N3
MW: 204.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight204.28
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass204.142331157
Monoisotopic Mass204.142331157
Topological Polar Surface Area37.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity179
Isotope Atom Count5
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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