ChemDB: Chemical Search
Download
Chemical ID: 4975248
Chemical ID:
4975248
Name [?]:
hexyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCCCCCOC(=O)C1=C(NC(=S)NC1c2cc(ccc2OC)OC)C
InChi [?]:
InChI=1/C20H28N2O4S/c1-5-6-7-8-11-26-19(23)17-13(2)21-20(27)22-18(17)15-12-14(24-3)9-10-16(15)25-4/h9-10,12,18H,5-8,11H2,1-4H3,(H2,21,22,27)
InChi Info:
AuxInfo=1/1/N:1,27,26,24,2,3,4,5,20,21,6,18,11,19,17,22,10,16,8,13,12,15,9,25,23,7,14/rA:27cCCCCCCOCOCCNCSNCCCCCCCOCOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;d10;s11;s12;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s22;s23;s19;s25;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5455 |
Area: | 625.494 |
Solvation: | -4.09181 |
Coulombic: | -58.9022 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 392.513 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.39 |
LogP (Chemaxon): | 2.45 |
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 |
---|