ChemDB: Chemical Search
Download
Chemical ID: 4097232
Chemical ID:
4097232
Name [?]:
5-[[4-(2-chloro-5-fluoro-pyrimidin-4-yl)oxyphenyl]methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
c1cc(ccc1C=C2C(=O)NC(=O)NC2=O)Oc3c(cnc(n3)Cl)F
InChi [?]:
InChI=1/C15H8ClFN4O4/c16-14-18-6-10(17)13(21-14)25-8-3-1-7(2-4-8)5-9-11(22)19-15(24)20-12(9)23/h1-6H,(H2,19,20,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,7,20,6,3,8,19,9,15,18,22,12,24,25,21,11,14,23,10,16,13,17/E:(1,2)(3,4)(11,12)(19,20)(22,23)/rA:25nCCCCCCCCCONCONCOOCCCNCNClF/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s9;s11;d12;s12;s8s14;d15;s3;s17;s18;d19;s20;d21;d18s22;s22;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H8ClFN4O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.5828 |
Area: | 520.66 |
Solvation: | -4.43371 |
Coulombic: | -76.4331 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 362.7 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.48 |
LogP (Chemaxon): | 1.69 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|