Chemical ID: 5933799

CCCC(=O)Nc1ccc(cc1)C2C(=C(N(C(=O)N2)CCC)C)C(=O)OCC(C)C
Chemical ID:
5933799
Name [?]:
isobutyl 4-(4-butanoylaminophenyl)-6-methyl-2-oxo-1-propyl-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCCC(=O)Nc1ccc(cc1)C2C(=C(N(C(=O)N2)CCC)C)C(=O)OCC(C)C
InChi [?]:
InChI=1/C23H33N3O4/c1-6-8-19(27)24-18-11-9-17(10-12-18)21-20(22(28)30-14-15(3)4)16(5)26(13-7-2)23(29)25-21/h9-12,15,21H,6-8,13-14H2,1-5H3,(H,24,27)(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,22,29,30,23,2,21,3,9,11,8,12,20,27,28,15,10,7,4,14,13,24,17,6,19,16,5,25,18,26/E:(3,4)(9,10)(11,12)/rA:30cCCCCONCCCCCCCCCNCONCCCCCOOCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;s16;d17;s13s17;s16;s20;s21;s15;s14;d24;s24;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H33N3O4
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:13.0987
Area:656.589
Solvation:-3.31599
Coulombic:-70.8235
Bond Count [?]
All:31
Single:24
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:415.526
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.99
LogP (Chemaxon):2.84

Name Annotations

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Descriptor Annotations

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