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Pyrimethamine Biotin

CAT: 0572-TRC-P997255-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P997255-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1219358-20-9
Synonyms
N-(4-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)phenoxy)butyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide; N-[4-[4-(2,4-Diamino-6-ethyl-5-pyrimidinyl)phenoxy]butyl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide (ACI)
Hazard Statement
Toxic to aquatic life with long lasting effects.
Smiles
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)OCCCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4
Molecular Formula
C26H37N7O3S
Molecular Weight
527.69
InChI
InChI=1S/C26H37N7O3S/c1-2-18-22(24(27)33-25(28)30-18)16-9-11-17(12-10-16)36-14-6-5-13-29-21(34)8-4-3-7-20-23-19(15-37-20)31-26(35)32-23/h9-12,19-20,23H,2-8,13-15H2,1H3,(H,29,34)(H2,31,32,35)(H4,27,28,30,33)
Additionnal Information
IUPAC name: N-(4-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)phenoxy)butyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Pyrimethamine Biotin
CAS Number1219358-20-9
PubChem CID46782828
IUPAC NameN-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)phenoxy]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
Molecular FormulaC26H37N7O3S
Molecular Weight527.7
XLogP2.5
Topological Polar Surface Area183
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count37
Formal Charge0
Complexity739
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)OCCCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4
InChI
InChI=1S/C26H37N7O3S/c1-2-18-22(24(27)33-25(28)30-18)16-9-11-17(12-10-16)36-14-6-5-13-29-21(34)8-4-3-7-20-23-19(15-37-20)31-26(35)32-23/h9-12,19-20,23H,2-8,13-15H2,1H3,(H,29,34)(H2,31,32,35)(H4,27,28,30,33)
InChIKey
BFKUOZXULQKXMB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pyrimethamine Biotin
CAS: 1219358-20-9
CID: 46782828
Formula: C26H37N7O3S
MW: 527.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.7
XLogP32.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass527.26785924
Monoisotopic Mass527.26785924
Topological Polar Surface Area183 Ų
Heavy Atom Count37
Formal Charge0
Complexity739
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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