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Chemical ID: 5993103
Chemical ID:
5993103
Name [?]:
ethyl 4-[4-(2-methoxyacetyl)aminophenyl]-1,6-dimethyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCOC(=O)C1=C(N(C(=S)NC1c2ccc(cc2)NC(=O)COC)C)C
InChi [?]:
InChI=1/C18H23N3O4S/c1-5-25-17(23)15-11(2)21(3)18(26)20-16(15)12-6-8-13(9-7-12)19-14(22)10-24-4/h6-9,16H,5,10H2,1-4H3,(H,19,22)(H,20,26)
InChi Info:
AuxInfo=1/1/N:1,26,25,24,2,14,18,15,17,22,7,13,16,20,6,12,4,9,19,11,8,21,5,23,3,10/E:(6,7)(8,9)/rA:26cCCOCOCCNCSNCCCCCCCNCOCOCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;s23;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23N3O4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.15759 |
Area: | 577.448 |
Solvation: | -5.27861 |
Coulombic: | -66.2931 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 377.459 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.53 |
LogP (Chemaxon): | 0.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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