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 Formula	C₁₃H₁₁FIN₃O₂
Molecular Weight	387.15 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	386.98800 g/mol
Monoisotopic Mass	386.98800 g/mol
Topological Polar Surface Area	66.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	480
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 871700-28-6