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Chemical ID: 4151606
Chemical ID:
4151606
Name [?]:
6-methyl-2-(m-tolylmethylsulfanyl)-3H-pyrimidin-4-one
SMILES [?]:
Cc1cccc(c1)CSc2[nH]c(=O)cc(n2)C
InChi [?]:
InChI=1/C13H14N2OS/c1-9-4-3-5-11(6-9)8-17-13-14-10(2)7-12(16)15-13/h3-7H,8H2,1-2H3,(H,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,17,4,3,5,7,14,8,2,15,6,12,10,16,11,13,9/rA:17nCCCCCCCCSCNCOCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s12;d14;d10s15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N2OS |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.11836 |
Area: | 442.425 |
Solvation: | -1.94227 |
Coulombic: | -27.5046 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 246.329 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.21 |
LogP (Chemaxon): | 3.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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