ChemDB: Chemical Search
Download
Chemical ID: 5875324
Chemical ID:
5875324
Name [?]:
1-[1-[3-(3,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-methyl-urea
SMILES [?]:
CCC(c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)N(C)C(=O)Nc4cccc(c4)F
InChi [?]:
InChI=1/C27H27FN4O2/c1-5-24(31(4)27(34)29-20-10-8-9-19(28)16-20)25-30-23-12-7-6-11-22(23)26(33)32(25)21-14-13-17(2)18(3)15-21/h6-16,24H,5H2,1-4H3,(H,29,34)
InChi Info:
AuxInfo=1/1/N:1,22,21,24,2,9,8,30,31,29,10,7,17,16,20,33,18,19,32,28,15,11,6,3,4,12,25,34,27,5,23,14,13,26/rA:34cCCCCNCCCCCCCONCCCCCCCCNCCONCCCCCCF/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s11;d12;s4s12;s14;s15;d16;s17;d18;d15s19;s19;s18;s3;s23;s23;d25;s25;s27;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27FN4O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.764 |
Area: | 658.622 |
Solvation: | -3.70158 |
Coulombic: | -58.4194 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 458.527 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.08 |
LogP (Chemaxon): | 5.96 |
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 |
---|