ChemDB: Chemical Search
Download
Chemical ID: 5933335
Chemical ID:
5933335
Name [?]:
methyl 1-butyl-6-methyl-2-oxo-4-[4-(2-phenoxyacetyl)aminophenyl]-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCCCN1C(=C(C(NC1=O)c2ccc(cc2)NC(=O)COc3ccccc3)C(=O)OC)C
InChi [?]:
InChI=1/C25H29N3O5/c1-4-5-15-28-17(2)22(24(30)32-3)23(27-25(28)31)18-11-13-19(14-12-18)26-21(29)16-33-20-9-7-6-8-10-20/h6-14,23H,4-5,15-16H2,1-3H3,(H,26,29)(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,33,32,2,3,26,25,27,24,28,13,17,14,16,4,21,6,12,15,23,19,7,8,29,10,18,9,5,20,30,11,31,22/E:(7,8)(9,10)(11,12)(13,14)/rA:33cCCCCNCCCNCOCCCCCCNCOCOCCCCCCCOOCC/rB:s1;s2;s3;s4;s5;d6;s7;s8;s5s9;d10;s8;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s7;d29;s29;s31;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.682 |
Area: | 697.626 |
Solvation: | -5.75862 |
Coulombic: | -78.2843 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 451.515 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.06 |
LogP (Chemaxon): | 2.5 |
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 |
---|