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Chemical ID: 6615989
Chemical ID:
6615989
Name [?]:
benzyl 4-(3,4-diethoxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCOc1ccc(cc1OCC)C2C(=C(NC(=S)N2)C)C(=O)OCc3ccccc3
InChi [?]:
InChI=1/C23H26N2O4S/c1-4-27-18-12-11-17(13-19(18)28-5-2)21-20(15(3)24-23(30)25-21)22(26)29-14-16-9-7-6-8-10-16/h6-13,21H,4-5,14H2,1-3H3,(H2,24,25,30)
InChi Info:
AuxInfo=1/1/N:1,12,20,2,11,28,27,29,26,30,6,5,8,24,15,25,7,4,9,14,13,21,17,16,19,22,3,10,23,18/E:(7,8)(9,10)/rA:30cCCOCCCCCCOCCCCCNCSNCCOOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;d14;s15;s16;d17;s13s17;s15;s14;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0628 |
Area: | 656.082 |
Solvation: | -5.33927 |
Coulombic: | -59.6687 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 426.53 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.18 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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