Basic information
- CAS
571149-75-2- Standard SMILES
CCn1c(=O)c(C(=O)CC#N)c(N)n(Cc2ccccc2)c1=O- InChIKey
TWLYIKKPVHFAFO-UHFFFAOYSA-N- Molecular formula
- C16H16N4O3
- Average molar mass
- 312.32 g/mol
- Monoisotopic mass
- 312.12224039
Names & identifiers
- Preferred name
- 3-(6-Amino-1-benzyl-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-oxopropanenitrile
- IUPAC
- 3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile
Names & synonyms
3-(6-amino-1-benzyl-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-oxopropanenitrileRefChem:493870107-504-0571149-75-23-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile6-Amino-3-ethyl-1,2,3,4-tetrahydro-beta,2,4-trioxo-1-(phenylmethyl)-5-pyrimidinepropanenitrileMLS000516703CHEMBL1881190DTXSID901331964HMS1754H13HMS2745N07AKOS008029570
Show more names
SMR000342827CS-0219843EN300-05081G35434AB00645991-02Z569103966-Amino-3-ethyl-1,2,3,4-tetrahydro-|A,2,4-trioxo-1-(phenylmethyl)-5-pyrimidinepropanenitrile
Database identifiers
- CAS
571149-75-2- PubChem CID
- 2437302
- DTXSID
DTXSID901331964- ChEMBL
CHEMBL1881190- EC Number
- 107-504-0
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 596
Experimental & physicochemical properties
Solubility4.1 [ug/mL] (The mean of the results at pH 7.4)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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