CAS 125092-42-4

1 2D Structure

CAS 125092-42-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-amino-1-methyl-5-(propylamino)pyrimidine-2,4-dione

2.1.2 InChI

InChI=1S/C8H14N4O2/c1-3-4-10-5-6(9)12(2)8(14)11-7(5)13/h10H,3-4,9H2,1-2H3,(H,11,13,14)

2.1.3 InChI Key

PXXPWRGFQVGQAZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCNC1=C(N(C(=O)NC1=O)C)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 125092-42-4

2. 6-amino-1-methyl-5-(propylamino)uracil

3. 6-amino-1-methyl-5-(propylamino)pyrimidine-2,4-dione

4. 6-amino-5-propylamino-1-methyluracil

5. 2,4(1h,3h)-pyrimidinedione,6-amino-1-methyl-5-(propylamino)-

6. Dtxsid70559939

7. Mfcd01074825

8. Zinc37486424

9. Akos008962125

10. Sb55600

11. As-71163

12. Cs-0256311

13. Ft-0620928

14. T70174

15. 6-amino-1-methyl-5-(propylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₄N₄O₂
Molecular Weight	198.22 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	198.11167570 g/mol
Monoisotopic Mass	198.11167570 g/mol
Topological Polar Surface Area	87.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	298
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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