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Chemical ID: 7155491
Chemical ID:
7155491
Name [?]:
2-[(5-allyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-bromophenyl)-acetamide
SMILES [?]:
Cc1c(c(=O)[nH]c(n1)SCC(=O)Nc2ccc(cc2)Br)CC=C
InChi [?]:
InChI=1/C16H16BrN3O2S/c1-3-4-13-10(2)18-16(20-15(13)22)23-9-14(21)19-12-7-5-11(17)6-8-12/h3,5-8H,1,4,9H2,2H3,(H,19,21)(H,18,20,22)
InChi Info:
AuxInfo=1/1/N:23,1,22,21,16,18,15,19,10,2,17,14,3,11,4,7,20,8,13,6,12,5,9/E:(5,6)(7,8)/rA:23nCCCCONCNSCCONCCCCCCBrCCC/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s3;s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16BrN3O2S |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7964 |
Area: | 561.625 |
Solvation: | -3.24419 |
Coulombic: | -47.837 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.287 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.6 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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