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Chemical ID: 6915245
Chemical ID:
6915245
Name [?]:
1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-pyrimidine-2,4-dione
SMILES [?]:
Cc1c(=O)[nH]c(=O)n(c1Sc2ccccc2)COCCO
InChi [?]:
InChI=1/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,12,16,20,19,17,2,11,3,9,6,5,8,21,4,7,18,10/E:(3,4)(5,6)/rA:21nCCCONCONCSCCCCCCCOCCO/rB:s1;s2;d3;s3;s5;d6;s6;d2s8;s9;s10;s11;d12;s13;d14;d11s15;s8;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2O4S |
All Atoms: | 37 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.53161 |
Area: | 477.425 |
Solvation: | -5.40402 |
Coulombic: | -63.1875 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.354 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.85 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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