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Chemical ID: 4718502
Chemical ID:
4718502
Name [?]:
6-ethyl-2-(p-tolylmethylsulfanyl)-3H-pyrimidin-4-one
SMILES [?]:
CCc1cc(=O)[nH]c(n1)SCc2ccc(cc2)C
InChi [?]:
InChI=1/C14H16N2OS/c1-3-12-8-13(17)16-14(15-12)18-9-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,18,2,14,16,13,17,4,11,15,12,3,5,8,9,7,6,10/E:(4,5)(6,7)/rA:18nCCCCCONCNSCCCCCCCC/rB:s1;s2;d3;s4;d5;s5;s7;s3d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2OS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.73384 |
Area: | 466.941 |
Solvation: | -1.93969 |
Coulombic: | -27.9654 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 260.356 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.47 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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