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4-(3-ethoxypiperidin-1-yl)-6-methylpyrimidin-2-amine structure

4-(3-ethoxypiperidin-1-yl)-6-methylpyrimidin-2-amine structure

4-(3-ethoxypiperidin-1-yl)-6-methylpyrimidin-2-amine

Iupac Name：N-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-methoxy-4-methylbenzamide

CAS No.：1123889-87-1

Molecular Weight：599.662

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1. Names and Identifiers

1.1 Name: 4-(3-ethoxypiperidin-1-yl)-6-methylpyrimidin-2-amine
1.2 Synonyms: AKOS017432896 MCULE-8975266515 MOLPORT-020-126-012 Z838109584

1.3 CAS No.: 1123889-87-1

1.4 CID: 49867926

1.5 Molecular Formula: C₁₉H₂₁F₃N₂O₃ (isomer)

1.6 Inchi: InChI=1S/C31H29N5O6S/c1-19-9-10-20(15-28(19)42-4)31(37)33-21-11-13-25(14-12-21)43(38,39)36-30-29(34-26-7-5-6-8-27(26)35-30)32-22-16-23(40-2)18-24(17-22)41-3/h5-18H,1-4H3,(H,32,34)(H,33,37)(H,35,36)

1.7 InChkey: HJSSPYJVWLTYHG-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4N=C3NC5=CC(=CC(=C5)OC)OC)OC

1.9 Isomers Smiles: CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4N=C3NC5=CC(=CC(=C5)OC)OC)OC

2. Properties

3.1 PSA: 152.38000

3.1 logP: 6.40940

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data

Molecular Weight：599.662g/mol
Molecular Formula：C_₁₉H_₂₁F_₃N_₂O_₃
Compound Is Canonicalized：True
XLogP3-AA：5.1
Exact Mass：599.18385484
Monoisotopic Mass：599.18385484
Complexity：993
Rotatable Bond Count：10
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：10
Topological Polar Surface Area：149
Heavy Atom Count：43
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

4.Computational chemical data

5.Recommended Suppliers