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Chemical ID: 6177157
Chemical ID:
6177157
Name [?]:
5-[(4-dimethylaminophenyl)methylene]-6-hydroxy-2-sulfanyl-pyrimidin-4-one
SMILES [?]:
CN(C)c1ccc(cc1)C=C2C(=NC(=NC2=O)S)O
InChi [?]:
InChI=1/C13H13N3O2S/c1-16(2)9-5-3-8(4-6-9)7-10-11(17)14-13(19)15-12(10)18/h3-7H,1-2H3,(H2,14,15,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,6,8,5,9,10,7,4,11,12,16,14,13,15,2,19,17,18/E:(1,2)(3,4)(5,6)(11,12)(14,15)(17,18)/rA:19nCNCCCCCCCCCCNCNCOSO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s13;d14;s11s15;d16;s14;s12;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N3O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.61221 |
Area: | 452.063 |
Solvation: | -2.68937 |
Coulombic: | -46.5167 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 275.327 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.81 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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