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Chemical ID: 4775411
Chemical ID:
4775411
Name [?]:
5-allyl-2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-pyrimidin-4-ol
SMILES [?]:
CCCc1c(c(nc(n1)SCc2ccc(cc2)F)O)CC=C
InChi [?]:
InChI=1/C17H19FN2OS/c1-3-5-14-15(6-4-2)19-17(20-16(14)21)22-11-12-7-9-13(18)10-8-12/h3,7-10H,1,4-6,11H2,2H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:22,1,21,2,20,3,13,17,14,16,11,12,15,5,4,6,8,18,9,7,19,10/E:(7,8)(9,10)/rA:22nCCCCCCNCNSCCCCCCCFOCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;s6;s5;s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19FN2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5212 |
Area: | 535.073 |
Solvation: | -2.85566 |
Coulombic: | -35.8524 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 318.41 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.71 |
LogP (Chemaxon): | 5.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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