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Chemical ID: 5928507
Chemical ID:
5928507
Name [?]:
2-(5-benzyl-1,4-dimethyl-6-oxo-pyrimidin-2-yl)sulfanyl-N-propyl-hexanamide
SMILES [?]:
CCCCC(C(=O)NCCC)Sc1nc(c(c(=O)n1C)Cc2ccccc2)C
InChi [?]:
InChI=1/C22H31N3O2S/c1-5-7-13-19(20(26)23-14-6-2)28-22-24-16(3)18(21(27)25(22)4)15-17-11-9-8-10-12-17/h8-12,19H,5-7,13-15H2,1-4H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,11,28,20,2,10,3,25,24,26,23,27,4,9,21,15,22,16,5,6,17,13,8,14,19,7,18,12/E:(9,10)(11,12)/rA:28cCCCCCCONCCCSCNCCCONCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s5;s12;d13;s14;d15;s16;d17;s13s17;s19;s16;s21;s22;d23;s24;d25;d22s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0631 |
Area: | 646.043 |
Solvation: | -3.08794 |
Coulombic: | -45.8367 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 401.567 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.62 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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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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