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1130072-57-9 molecular structure
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5-{[2-cyclopropyl-7,8-bis(2H3)methoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine

ChemBase ID: 171505
Molecular Formular: C19H22N4O3
Molecular Mass: 354.40298
Monoisotopic Mass: 354.16919058
SMILES and InChIs

SMILES:
c1(cc(c2c(c1OC)OC(C=C2)C1CC1)Cc1c(nc(nc1)N)N)OC
Canonical SMILES:
COc1cc(Cc2cnc(nc2N)N)c2c(c1OC)OC(C=C2)C1CC1
InChI:
InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
InChIKey:
HWJPWWYTGBZDEG-UHFFFAOYSA-N

Cite this record

CBID:171505 http://www.chembase.cn/molecule-171505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[2-cyclopropyl-7,8-bis(2H3)methoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
IUPAC Traditional name
5-{[2-cyclopropyl-7,8-bis(2H3)methoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
Synonyms
5-[(2-Cyclopropyl-7,8-(dimethoxy-d6)-2H-1-benzopyran-5-yl)methyl]-2,4-pyrimidine-diamine
AR 100-d6
Iclaprim-d6
CAS Number
1130072-57-9
PubChem SID
164227415
PubChem CID
25218414

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I164002 external link Add to cart
PubChem 25218414 external link
Data Source Data ID Price
TRC
I164002 external link Add to cart Please log in.
Data Source Data ID
PubChem 25218414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.322927  H Acceptors
H Donor LogD (pH = 5.5) 1.222681 
LogD (pH = 7.4) 2.2985997  Log P 2.4853947 
Molar Refractivity 101.9948 cm3 Polarizability 37.32429 Å3
Polar Surface Area 105.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I164002 external link
Labelled Iclaprim. It is a novel antibacterial agent that is currently in development for the treatment of complicated skin and skin structure infections (cSSSI). Antibiotics.

REFERENCES

REFERENCES

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  • • Cosgrove, S., et al.: Clin. Infect. Dis., 39, 539 (2004)
  • • Hawser, S., et al.: Biochem. Pharmacol., 71, 941 (2004)
  • • Laue, H., et al.: J. Antimicrob. Chemother., 60, 1391 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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