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Chemical ID: 4403851
Chemical ID:
4403851
Name [?]:
5-[(3-methoxy-4-sec-butoxy-phenyl)methylene]-1-(p-tolyl)hexahydropyrimidine-2,4,6-trione
SMILES [?]:
CCC(C)Oc1ccc(cc1OC)C=C2C(=O)NC(=O)N(C2=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C23H24N2O5/c1-5-15(3)30-19-11-8-16(13-20(19)29-4)12-18-21(26)24-23(28)25(22(18)27)17-9-6-14(2)7-10-17/h6-13,15H,5H2,1-4H3,(H,24,26,28)
InChi Info:
AuxInfo=1/1/N:1,30,4,13,2,26,28,8,25,29,7,14,10,27,3,9,24,15,6,11,16,22,19,18,21,17,23,20,12,5/E:(6,7)(9,10)/rA:30cCCCCOCCCCCCOCCCCONCONCOCCCCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;w14;s15;d16;s16;s18;d19;s19;s15s21;d22;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N2O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.48687 |
Area: | 630.368 |
Solvation: | -6.27233 |
Coulombic: | -62.593 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.447 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.64 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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