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Chemical ID: 5933011
Chemical ID:
5933011
Name [?]:
2-methoxyethyl 4-(4-heptanoylaminophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCCCCCC(=O)Nc1ccc(cc1)C2C(=C(N(C(=O)N2)C)C)C(=O)OCCOC
InChi [?]:
InChI=1/C23H33N3O5/c1-5-6-7-8-9-19(27)24-18-12-10-17(11-13-18)21-20(22(28)31-15-14-30-4)16(2)26(3)23(29)25-21/h10-13,21H,5-9,14-15H2,1-4H3,(H,24,27)(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,24,23,31,2,3,4,5,6,12,14,11,15,29,28,18,13,10,7,17,16,25,20,9,22,19,8,26,21,30,27/E:(10,11)(12,13)/rA:31cCCCCCCCONCCCCCCCCCNCONCCCOOCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;s16;d17;s18;s19;d20;s16s20;s19;s18;s17;d25;s25;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H33N3O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9077 |
Area: | 690.432 |
Solvation: | -5.35305 |
Coulombic: | -77.3717 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 431.525 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.65 |
LogP (Chemaxon): | 1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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