-
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
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
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
17.322927
|
H Acceptors
|
7
|
H Donor
|
2
|
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
|
5
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
I164002
|
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
From Suppliers
Google Scholar
PubMed
Google Books
- • 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)
- Searching...Please wait...
PATENTS
PATENTS
PubChem Patent
Google Patent