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Also known as: 871700-22-0, 3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione, 3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-methylamino-1h-pyrimidine-2,4-dione, Schembl1419458, Dtxsid601131248, Amy30035
Molecular Formula
C14H13FIN3O2
Molecular Weight
401.17  g/mol
InChI Key
MALTZCVPKJAUOE-UHFFFAOYSA-N

CAS 871700-22-0
1 2D Structure

CAS 871700-22-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione
2.1.2 InChI
InChI=1S/C14H13FIN3O2/c1-17-12-7-13(20)18(9-3-4-9)14(21)19(12)11-5-2-8(16)6-10(11)15/h2,5-7,9,17H,3-4H2,1H3
2.1.3 InChI Key
MALTZCVPKJAUOE-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CNC1=CC(=O)N(C(=O)N1C2=C(C=C(C=C2)I)F)C3CC3
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 871700-22-0

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

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

4. Schembl1419458

5. Dtxsid601131248

6. Amy30035

7. Bcp14458

8. Cs-m0421

9. Mfcd18207184

10. Zinc95080249

11. Ds-7743

12. Sb60437

13. Db-128333

14. F11736

15. A862755

16. 3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)-2,4(1h,3h)-pyrimidinedione

2.3 Create Date
2012-08-20
3 Chemical and Physical Properties
Molecular Weight 401.17 g/mol
Molecular Formula C14H13FIN3O2
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass401.00365 g/mol
Monoisotopic Mass401.00365 g/mol
Topological Polar Surface Area52.6 Ų
Heavy Atom Count21
Formal Charge0
Complexity495
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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