Chemical ID: 5933335

CCCCN1C(=C(C(NC1=O)c2ccc(cc2)NC(=O)COc3ccccc3)C(=O)OC)C
Chemical ID:
5933335
Name [?]:
methyl 1-butyl-6-methyl-2-oxo-4-[4-(2-phenoxyacetyl)aminophenyl]-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCCCN1C(=C(C(NC1=O)c2ccc(cc2)NC(=O)COc3ccccc3)C(=O)OC)C
InChi [?]:
InChI=1/C25H29N3O5/c1-4-5-15-28-17(2)22(24(30)32-3)23(27-25(28)31)18-11-13-19(14-12-18)26-21(29)16-33-20-9-7-6-8-10-20/h6-14,23H,4-5,15-16H2,1-3H3,(H,26,29)(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,33,32,2,3,26,25,27,24,28,13,17,14,16,4,21,6,12,15,23,19,7,8,29,10,18,9,5,20,30,11,31,22/E:(7,8)(9,10)(11,12)(13,14)/rA:33cCCCCNCCCNCOCCCCCCNCOCOCCCCCCCOOCC/rB:s1;s2;s3;s4;s5;d6;s7;s8;s5s9;d10;s8;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s7;d29;s29;s31;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H29N3O5
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:11.682
Area:697.626
Solvation:-5.75862
Coulombic:-78.2843
Bond Count [?]
All:35
Single:25
Double:10
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:451.515
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:3.06
LogP (Chemaxon):2.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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