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Technical details about CAS 871700-28-6, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
1. Also known as: 871700-28-6, 6-amino-3-cyclopropyl-1-(2-fluoro-4-iodophenyl)pyrimidine-2,4-dione, 6-amino-3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-pyrimidine-2,4(1h,3h)-dione, Schembl1419390, Dtxsid80732731, Amy30042
Molecular Formula
C13H11FIN3O2
Molecular Weight
387.15  g/mol
InChI Key
WVVWGHZIHSJFNG-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
6-amino-3-cyclopropyl-1-(2-fluoro-4-iodophenyl)pyrimidine-2,4-dione
2.1.2 InChI
InChI=1S/C13H11FIN3O2/c14-9-5-7(15)1-4-10(9)18-11(16)6-12(19)17(13(18)20)8-2-3-8/h1,4-6,8H,2-3,16H2
2.1.3 InChI Key
WVVWGHZIHSJFNG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CC1N2C(=O)C=C(N(C2=O)C3=C(C=C(C=C3)I)F)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 871700-28-6

2. 6-amino-3-cyclopropyl-1-(2-fluoro-4-iodophenyl)pyrimidine-2,4-dione

3. 6-amino-3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-pyrimidine-2,4(1h,3h)-dione

4. Schembl1419390

5. Dtxsid80732731

6. Amy30042

7. Bcp15336

8. Cs-m0420

9. Wjb70028

10. Mfcd18207183

11. Zinc91302216

12. Sb58751

13. As-47066

14. F11855

15. 6-amino-3-cyclopropyl-1-(2-fluoro-4-iodo-phenyl)-1h-pyrimidine-2,4-dione

2.3 Create Date
2012-08-20
3 Chemical and Physical Properties
Molecular Weight 387.15 g/mol
Molecular Formula C13H11FIN3O2
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass386.98800 g/mol
Monoisotopic Mass386.98800 g/mol
Topological Polar Surface Area66.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity480
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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