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Chemical ID: 5275783
Chemical ID:
5275783
Name [?]:
5-benzyl-2-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-6-methyl-3H-pyrimidin-4-one
SMILES [?]:
Cc1c(c(=O)[nH]c(n1)SCc2c(cccc2Cl)F)Cc3ccccc3
InChi [?]:
InChI=1/C19H16ClFN2OS/c1-12-14(10-13-6-3-2-4-7-13)18(24)23-19(22-12)25-11-15-16(20)8-5-9-17(15)21/h2-9H,10-11H2,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,14,21,25,15,13,19,10,2,20,3,11,16,12,4,7,17,18,8,6,5,9/E:(3,4)(6,7)/rA:25nCCCCONCNSCCCCCCCClFCCCCCCC/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s16;s12;s3;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16ClFN2OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.193 |
Area: | 561.131 |
Solvation: | -2.83528 |
Coulombic: | -33.0504 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 374.86 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.23 |
LogP (Chemaxon): | 5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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