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1189460-62-5 molecular structure
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5-{[3,4,5-tris(2H3)methoxyphenyl]methyl}pyrimidine-2,4-diamine

ChemBase ID: 157532
Molecular Formular: C14H18N4O3
Molecular Mass: 290.31772
Monoisotopic Mass: 290.13789046
SMILES and InChIs

SMILES:
COc1cc(cc(c1OC)OC)Cc1cnc(nc1N)N
Canonical SMILES:
COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC
InChI:
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
InChIKey:
IEDVJHCEMCRBQM-UHFFFAOYSA-N

Cite this record

CBID:157532 http://www.chembase.cn/molecule-157532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[3,4,5-tris(2H3)methoxyphenyl]methyl}pyrimidine-2,4-diamine
IUPAC Traditional name
5-{[3,4,5-tris(2H3)methoxyphenyl]methyl}pyrimidine-2,4-diamine
Synonyms
2,4-Diamino-5-(3,4,5-tri(methoxy-d3)benzyl)pyrimidine
Trimethoprim-d9
5-[(3,4,5-Trimethoxy-d9-phenyl)methyl]-2,4-pyrimidinediamine
2,4-Diamino-5-(3',4',5'-trimethoxy-d9-benzyl)pyrimidine
Instalac-d9
Monotrim-d9
Proloprim-d9
Syraprim-d9
Tiempe-d9
Trimanyl-d9
Uretrim-d9
Wellcoprim-d9
Trimethoprim-d9 (Major)
2,4-二氨基-5-(3,4,5-三(甲氧基-d3)苄基)嘧啶
甲氧苄啶-d9
CAS Number
1189460-62-5
MDL Number
MFCD09841385
PubChem SID
162251669
PubChem CID
45040631

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45040631 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.334406  H Acceptors
H Donor LogD (pH = 5.5) 0.020083463 
LogD (pH = 7.4) 1.0960962  Log P 1.2839073 
Molar Refractivity 81.5094 cm3 Polarizability 29.762405 Å3
Polar Surface Area 105.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
207-212°C expand Show data source
Mass Shift
M+9 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Temperature Sensitive expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C14D9H9N4O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 32414 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - T795617 external link
Deuterated Trimethoprim, an antibacterial.contains 90% D9, 10% D6 and no D0

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Manius, G.J., et al.: Anal. Profiles Drug Subs., 7, 445 (1978)
  • • Roth, B., et al.: J. Med. Chem., 23, 379 (1978)
  • • Brogden, R.N., et al.: Drugs, 23, 405 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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