2-N-benzyl-5-nitros...

2-N-benzyl-5-nitrosopyrimidine-2,4,6-triamine 5250-35-1

2-N-benzyl-5-nitrosopyrimidine-2,4,6-triamine 5250-35-1

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Keywords

2,4,6-Pyrimidinetriamine,5-nitroso-N2-(phenylmethyl)- 2-N-benzyl-5-nitrosopyrimidine-2,4,6-triamine 5250-35-1

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  • Appearance:Liquid
  • Application:Organic Chemicals
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  • ProductionCapacity:10|Kilogram|Month
  • Storage:Room Temperature
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Details:

Identification and Related Records
【Name】
2,4,6-Pyrimidinetriamine,5-nitroso-N2-(phenylmethyl)-
【Iupac name】
2-N-benzyl-5-nitrosopyrimidine-2,4,6-triamine
【CAS Registry number】
5250-35-1
【Synonyms】
Pyrimidine,4,6-diamino-2-(benzylamino)-5-nitroso- (7CI,8CI)
2-Benzylamino-4,6-diamino-5-nitrosopyrimidine
NSC 252096
【Molecular Formula】
C11H12 N6 O (Products with the same molecular formula)
【Molecular Weight】
244.2526
【Inchi】
InChI=1/C11H12N6O/c12-9-8(17-18)10(13)16-11(15-9)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,12,13,14,15,16)
【Canonical SMILES】
C1=CC=C(C=C1)CNC2=NC(=C(C(=N2)N)N=O)N
Chemical and Physical Properties
【Density】
1.5g/cm3
【Boiling Point】
575.4°Cat760mmHg
【Refractive Index】
1.733
【Flash Point】
301.8°C
【Computed Properties】
Molecular Weight:244.25258 [g/mol]
Molecular Formula:C11H12N6O
XLogP3-AA:1.2
H-Bond Donor:3
H-Bond Acceptor:2
Rotatable Bond Count:3
Tautomer Count:15
Exact Mass:244.107259
MonoIsotopic Mass:244.107259
Topological Polar Surface Area:119
Heavy Atom Count:18
Formal Charge:0
Complexity:258
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
Feature 3D Donor Count:3
Feature 3D Cation Count:2
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:20

 

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