Chemical ID: 6600019

CCOc1cc(ccc1O)C2C(=C(NC(=O)N2)c3ccccc3)C(=O)OCC
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

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Descriptor Annotations

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