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
-
1367579-16-5
3-allyl-5-(3,5-dichlorobenzylidene)-2-thioxothiazolidin-4-one
-
66941-73-9
5-Allyl-5-isopropenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
-
66941-84-2
5-Allyl-5-pentyl-2,4,6(1H,3H,5H)-pyrimidinetrione
-
743-43-1
5-Allyl-1,3-dicyclohexyl-2,4,6(1H,3H,5H)-pyrimidinetrione
-
100849-49-8
5-allyl-1,3-di-(methylthiomethyl)-5-i-propyl-2,4,6-pyrimidinetrione
-
1164553-19-8
1-allyl-5-(3-furylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
-
66941-66-0
5-Allyl-5-(1-ethylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
skype