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Chemical ID: 5933918
Chemical ID:
5933918
Name [?]:
ethyl 4-[4-[(4-ethoxycarbonylphenyl)carbamoylamino]phenyl]-6-methyl-2-oxo-1-propyl-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCCN1C(=C(C(NC1=O)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=O)OCC)C(=O)OCC)C
InChi [?]:
InChI=1/C27H32N4O6/c1-5-16-31-17(4)22(25(33)37-7-3)23(30-27(31)35)18-8-12-20(13-9-18)28-26(34)29-21-14-10-19(11-15-21)24(32)36-6-2/h8-15,23H,5-7,16H2,1-4H3,(H,30,35)(H2,28,29,34)
InChi Info:
AuxInfo=1/1/N:1,31,36,37,2,30,35,12,16,23,25,13,15,22,26,3,5,11,24,14,21,6,7,27,32,18,9,17,20,8,4,28,33,19,10,29,34/E:(8,9)(10,11)(12,13)(14,15)/rA:37cCCCNCCCNCOCCCCCCNCONCCCCCCCOOCCCOOCCC/rB:s1;s2;s3;s4;d5;s6;s7;s4s8;d9;s7;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s29;s30;s6;d32;s32;s34;s35;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32N4O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.8572 |
Area: | 767.708 |
Solvation: | -4.33548 |
Coulombic: | -104.125 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 508.566 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 10 |
XLogP: | 3.08 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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