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Chemical ID: 4334700
Chemical ID:
4334700
Name [?]:
5-[(5-chloro-2-hydroxy-3-methoxy-phenyl)methylene]-1-(m-tolyl)hexahydropyrimidine-2,4,6-trione
SMILES [?]:
Cc1cccc(c1)N2C(=O)C(=Cc3cc(cc(c3O)OC)Cl)C(=O)NC2=O
InChi [?]:
InChI=1/C19H15ClN2O5/c1-10-4-3-5-13(6-10)22-18(25)14(17(24)21-19(22)26)8-11-7-12(20)9-15(27-2)16(11)23/h3-9,23H,1-2H3,(H,21,24,26)
InChi Info:
AuxInfo=1/1/N:1,21,4,3,5,7,14,12,16,2,13,15,6,11,17,18,23,9,26,22,25,8,19,24,10,27,20/rA:27nCCCCCCCNCOCCCCCCCCOOCClCONCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s18;s17;s20;s15;s11;d23;s23;s8s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15ClN2O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.78238 |
Area: | 561.968 |
Solvation: | -5.26682 |
Coulombic: | -71.1953 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 386.786 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.97 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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