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1-allyl-5-(2,6-dichlorobenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione structure
1-allyl-5-(2,6-dichlorobenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione structure

1-allyl-5-(2,6-dichlorobenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione

Iupac Name:4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
CAS No.: 853220-52-7
Molecular Weight:350.37122
Modify Date.: 2021-08-31 15:47
1. Names and Identifiers
1.1 Name
1-allyl-5-(2,6-dichlorobenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione
1.2 Synonyms

(5Z)-1-Allyl-5-(2,6 (5Z)-5-[(2,6-dichlorophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione 2,4,6(1H,3H,5H)-Pyr AG-670/34262050 ONJPPRIDYWFXMV-CLFYSBASSA-N ZINC04576834

1.3 CAS No.
853220-52-7
1.4 CID
11210285
1.5 Molecular Formula
C21H15ClN2O2 (isomer)
1.6 Inchi
InChI=1S/C19H18N4O3/c1-24-14-4-2-3-13(8-14)15-9-18(23-19(20)22-15)21-10-12-5-6-16-17(7-12)26-11-25-16/h2-9H,10-11H2,1H3,(H3,20,21,22,23)
1.7 InChkey
FABQUVYDAXWUQP-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC=CC(=C1)C2=CC(=NC(=N2)N)NCC3=CC4=C(C=C3)OCO4
1.9 Isomers Smiles
COC1=CC=CC(=C1)C2=CC(=NC(=N2)N)NCC3=CC4=C(C=C3)OCO4
2. Properties
3.1 Flash Point
268.8±30.1 °C (Predicted)
3. Safety and Handling
4.1 Risk Statements
36/38
4.1 Safety Statements
26-39
4.1 WGK Germany
3
4. Computational chemical data
  • Molecular Weight: 350.37122g/mol
  • Molecular Formula: C21H15ClN2O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.1
  • Exact Mass: 350.13789045
  • Monoisotopic Mass: 350.13789045
  • Complexity: 455
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 91.5
  • Heavy Atom Count: 26
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB7sAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgB0AAAHgAQAAAADAzBngczvpbIFACgAyZiZACCiCkhIqAJmKA+7JidLqLE+dukNCps0BPO6Cew0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==
6. Realated Product Infomation