3D Mol Similar

T6882466

Iupac Name：6-amino-1H-pyrimidine-2,4-dione

CAS No.：873-83-6

Molecular Weight：127.1

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1. Names and Identifiers

1.1 Name: T6882466
1.2 Synonyms: [2-(1h-indol-3-yl)ethyl][(5-methoxy-1,3-dimethyl-1h-pyrazol-4-yl)methyl]amine CHEMBL3450838 MCULE-7831684321 MOLPORT-009-586-081 Z991033592 ZINC58392146

1.3 CAS No.: 873-83-6

1.4 CID: 70120

1.5 Molecular Formula: C₁₈H₂₇N₃O₅S (isomer)

1.6 Inchi: InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)

1.7 InChkey: LNDZXOWGUAIUBG-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=C(NC(=O)NC1=O)N

1.9 Isomers Smiles: C1=C(NC(=O)NC1=O)N

2. Properties

3.1 Melting point: ≥360 °C(lit.)

3.1 Refractive index: 1.5000 (estimate)

3.1 Precise Quality: 127.03800

3.1 PSA: 91.74000

3.1 logP: -0.77340

3. Safety and Handling

4.1 Symbol: GHS07

4.1 Signal Word: Warning

4.1 Risk Statements: S22-S24/25

4.1 Safety Statements: 22-24/25

4.1 Hazard Declaration: H302

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

4.1 RTECS: YQ8750000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：127.1g/mol
Molecular Formula：C_₁₈H_₂₇N_₃O_₅S
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：127.038176411
Monoisotopic Mass：127.038176411
Complexity：196
Rotatable Bond Count：0
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：84.2
Heavy Atom Count：9
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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