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Chemical ID: 5933799
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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Experimental Annotations
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Descriptor Annotations
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