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CAS 871700-22-0

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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 Formula	C₁₄H₁₃FIN₃O₂
Molecular Weight	401.17 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	401.00365 g/mol
Monoisotopic Mass	401.00365 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	495
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

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