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Chemical ID: 5933303
Chemical ID:
5933303
Name [?]:
ethyl 1-butyl-6-methyl-4-[4-(4-methylbenzoyl)aminophenyl]-2-oxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCCCN1C(=C(C(NC1=O)c2ccc(cc2)NC(=O)c3ccc(cc3)C)C(=O)OCC)C
InChi [?]:
InChI=1/C26H31N3O4/c1-5-7-16-29-18(4)22(25(31)33-6-2)23(28-26(29)32)19-12-14-21(15-13-19)27-24(30)20-10-8-17(3)9-11-20/h8-15,23H,5-7,16H2,1-4H3,(H,27,30)(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,32,27,33,2,31,3,23,25,22,26,13,17,14,16,4,24,6,12,21,15,7,8,19,28,10,18,9,5,20,29,11,30/E:(8,9)(10,11)(12,13)(14,15)/rA:33cCCCCNCCCNCOCCCCCCNCOCCCCCCCCOOCCC/rB:s1;s2;s3;s4;s5;d6;s7;s8;s5s9;d10;s8;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;s7;d28;s28;s30;s31;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.0757 |
Area: | 698.072 |
Solvation: | -3.37612 |
Coulombic: | -72.9228 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 449.542 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.24 |
LogP (Chemaxon): | 3.54 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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