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Chemical ID: 5993749
Chemical ID:
5993749
Name [?]:
ethyl 1-ethyl-4-[3-(2-fluorobenzoyl)aminophenyl]-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2cccc(c2)NC(=O)c3ccccc3F)C(=O)OCC)C
InChi [?]:
InChI=1/C23H24FN3O3S/c1-4-27-14(3)19(22(29)30-5-2)20(26-23(27)31)15-9-8-10-16(13-15)25-21(28)17-11-6-7-12-18(17)24/h6-13,20H,4-5H2,1-3H3,(H,25,28)(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,30,31,2,29,21,22,12,11,13,20,23,15,4,10,14,19,24,5,6,17,26,8,25,16,7,3,18,27,28,9/rA:31cCCNCCCNCSCCCCCCNCOCCCCCCFCOOCCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;s5;d26;s26;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24FN3O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.434 |
Area: | 627.754 |
Solvation: | -4.25988 |
Coulombic: | -64.2172 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 441.519 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.35 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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