Chemical ID: 5933307

CCCCN1C(=C(C(NC1=O)c2ccc(cc2)NC(=O)CC(C)(C)C)C(=O)OCC)C
Chemical ID:
5933307
Name [?]:
ethyl 1-butyl-4-[4-(3,3-dimethylbutanoylamino)phenyl]-6-methyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCCCN1C(=C(C(NC1=O)c2ccc(cc2)NC(=O)CC(C)(C)C)C(=O)OCC)C
InChi [?]:
InChI=1/C24H35N3O4/c1-7-9-14-27-16(3)20(22(29)31-8-2)21(26-23(27)30)17-10-12-18(13-11-17)25-19(28)15-24(4,5)6/h10-13,21H,7-9,14-15H2,1-6H3,(H,25,28)(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,30,31,23,24,25,2,29,3,13,17,14,16,4,21,6,12,15,19,7,8,26,10,22,18,9,5,20,27,11,28/E:(4,5,6)(10,11)(12,13)/rA:31cCCCCNCCCNCOCCCCCCNCOCCCCCCOOCCC/rB:s1;s2;s3;s4;s5;d6;s7;s8;s5s9;d10;s8;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;s22;s22;s22;s7;d26;s26;s28;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H35N3O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:13.4495
Area:670.451
Solvation:-3.31178
Coulombic:-70.7884
Bond Count [?]
All:32
Single:25
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:429.553
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:4.02
LogP (Chemaxon):3.13

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue