ChemDB: Chemical Search
Download
Chemical ID: 6909949
Chemical ID:
6909949
Name [?]:
ethyl 4-(3-fluorophenyl)-6-methyl-2-sulfanyl-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCOC(=O)C1=C(N=C(NC1c2cccc(c2)F)S)C
InChi [?]:
InChI=1/C14H15FN2O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-5-4-6-10(15)7-9/h4-7,12H,3H2,1-2H3,(H2,16,17,20)
InChi Info:
AuxInfo=1/1/N:1,20,2,14,13,15,17,7,12,16,6,11,4,9,18,8,10,5,3,19/rA:20cCCOCOCCNCNCCCCCCCFSC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;s6s10;s11;s12;d13;s14;d15;d12s16;s16;s9;s7;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15FN2O2S |
All Atoms: | 35 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.74701 |
Area: | 463.477 |
Solvation: | -2.83992 |
Coulombic: | -42.7138 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 294.346 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.37 |
LogP (Chemaxon): | 2.17 |
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 |
---|