CAS 932-52-5|5-Amino-1h-Pyrimidine-2,4-Dione|5-amino-1,3-dihydropyrimidine-2,4-dione|5-amino-1,2,3,4-tetrahydropyrimidine-2,4-dione|5-Amino-2,4-pyrimidinediol|5-Amino-2,4-dihydroxypyrimidine|5-AMINO...

General Information

Structure

Molecular Formula

C₄H₅N₃O₂

Molecular Mass

127.1014

Exact Mass

127.03817642

Charge

InChI

InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)

InChIKey

BISHACNKZIBDFM-UHFFFAOYSA-N

Canonic Smiles

Nc1c[nH]c(=O)[nH]c1=O

Isomeric Smiles

Nc1c[nH]c(=O)[nH]c1=O

Calculated Properties

JChem

Acid pKa

8.573143

H Acceptors

H Donor

LogD (pH = 5.5)

-1.739659

LogD (pH = 7.4)

-1.7671776

Log P

-1.7392963

Molar Refractivity

29.5942

Polarizability

10.840235

Polar Surface Area

84.22

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-1.58

LOG S

-1.05

Solubility (Water)

1.13e+01 g/l

Data Source

Names and Identifiers

Synonyms

5-Amino-1h-Pyrimidine-2,4-Dione5-Amino-2,4-pyrimidinediol5-AMINOURACIL5-Amino-2,4-dihydroxypyrimidine5-氨基尿嘧啶5-氨基-2,4-二羟基嘧啶5-Aminouracil5-氨基-2,4-嘧啶二醇5-aminopyrimidine-2,4(1H,3H)-dione5-AMINO-2,4-DIHYDROXYPYRIMIDINE5-氨基脲嘧啶

IUPAC Traditional name

5-amino-1,3-dihydropyrimidine-2,4-dione

IUPAC name

5-amino-1,2,3,4-tetrahydropyrimidine-2,4-dione

Names and Identifiers

Registration numbers

CAS Number

932-52-5

PubChem SID

160966878248883744650774124846367

PubChem CID

MDL Number

Beilstein Number

EC Number

Registration numbers

Properties

Physical Property

Melting Point

>300°C

>300 °C(lit.)

>300°C

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

DrugBank

DB03792

Drug information: experimental

MP Biomedicals

02100648

Crystalline

05202456

MP Biomedicals Rare Chemical collection

Sigma Aldrich

855286

Packaging
5, 25 g in poly bottle

Molecule Details

References

PubChem Literature

From Data Sources

• Condensation with crotonaldehyde gives 2,4-dioxo-6-methylpyrido[3,2-d]pyrimidine: J. Chem. Soc. (C), 1745 (1967). An improved procedure has been used in synthesis of inhibitors of human thymidylate synthase: J. Med. Chem., 27, 1710 (1984), and of dihydrofolate reductases: J. Med. Chem., 39, 1836 (1996):