ChemDB: Chemical Search
Download
Chemical ID: 5820372
Chemical ID:
5820372
Name [?]:
sec-butyl 4-(4-hydroxy-3-methoxy-5-nitro-phenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCC(C)OC(=O)C1=C(NC(=O)NC1c2cc(c(c(c2)OC)O)[N+](=O)[O-])C
InChi [?]:
InChI=1/C17H21N3O7/c1-5-8(2)27-16(22)13-9(3)18-17(23)19-14(13)10-6-11(20(24)25)15(21)12(7-10)26-4/h6-8,14,21H,5H2,1-4H3,(H2,18,19,23)
InChi Info:
AuxInfo=1/1/N:1,4,27,22,2,16,20,3,9,15,17,19,8,14,18,6,11,10,13,24,23,7,12,25,26,21,5/E:(24,25)/CRV:20.5/rA:27cCCCCOCOCCNCONCCCCCCCOCON+OO-C/rB:s1;s2;s3;s3;s5;d6;s6;d8;s9;s10;d11;s11;s8s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s17;d24;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21N3O7 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 2.2724 |
Area: | 550.851 |
Solvation: | -11.4989 |
Coulombic: | -85.5245 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 379.365 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 10 |
XLogP: | 2.08 |
LogP (Chemaxon): | 0.86 |
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 |
---|