Chemical ID: 5933303

CCCCN1C(=C(C(NC1=O)c2ccc(cc2)NC(=O)c3ccc(cc3)C)C(=O)OCC)C
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

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Descriptor Annotations

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