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Chemical ID: 5993403
Chemical ID:
5993403
Name [?]:
isobutyl 1-ethyl-4-(4-hexanoylaminophenyl)-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCCCCC(=O)Nc1ccc(cc1)C2C(=C(N(C(=S)N2)CC)C)C(=O)OCC(C)C
InChi [?]:
InChI=1/C24H35N3O3S/c1-6-8-9-10-20(28)25-19-13-11-18(12-14-19)22-21(23(29)30-15-16(3)4)17(5)27(7-2)24(31)26-22/h11-14,16,22H,6-10,15H2,1-5H3,(H,25,28)(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,23,30,31,24,2,22,3,4,5,11,13,10,14,28,29,17,12,9,6,16,15,25,19,8,21,18,7,26,27,20/E:(3,4)(11,12)(13,14)/rA:31cCCCCCCONCCCCCCCCCNCSNCCCCOOCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s17;s18;d19;s15s19;s18;s22;s17;s16;d25;s25;s27;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H35N3O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.3933 |
Area: | 686.998 |
Solvation: | -2.78166 |
Coulombic: | -60.7672 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 445.619 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.09 |
LogP (Chemaxon): | 3.9 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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