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Chemical ID: 6600019
Chemical ID:
6600019
Name [?]:
ethyl 4-(3-ethoxy-4-hydroxy-phenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(NC(=O)N2)c3ccccc3)C(=O)OCC
InChi [?]:
InChI=1/C21H22N2O5/c1-3-27-16-12-14(10-11-15(16)24)19-17(20(25)28-4-2)18(22-21(26)23-19)13-8-6-5-7-9-13/h5-12,19,24H,3-4H2,1-2H3,(H2,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,28,2,27,21,20,22,19,23,7,8,5,18,6,9,4,12,13,11,24,15,14,17,10,25,16,3,26/E:(6,7)(8,9)/rA:28cCCOCCCCCCOCCCNCONCCCCCCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;s14;d15;s11s15;s13;s18;d19;s20;d21;d18s22;s12;d24;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.32045 |
Area: | 578.231 |
Solvation: | -5.13532 |
Coulombic: | -78.3651 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.41 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 2.99 |
LogP (Chemaxon): | 1.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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