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Chemical ID: 5873580
Chemical ID:
5873580
Name [?]:
1-ethyl-3-(o-tolyl)-1-[1-(4-oxo-3-propyl-quinazolin-2-yl)ethyl]urea
SMILES [?]:
CCCn1c(=O)c2ccccc2nc1C(C)N(CC)C(=O)Nc3ccccc3C
InChi [?]:
InChI=1/C23H28N4O2/c1-5-15-27-21(24-20-14-10-8-12-18(20)22(27)28)17(4)26(6-2)23(29)25-19-13-9-7-11-16(19)3/h7-14,17H,5-6,15H2,1-4H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,19,29,16,2,18,26,9,25,10,27,8,24,11,3,28,15,7,23,12,14,5,20,13,22,17,4,6,21/rA:29cCCCNCOCCCCCCNCCCNCCCONCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s4d13;s14;s15;s15;s17;s18;s17;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N4O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6706 |
Area: | 604.85 |
Solvation: | -2.45061 |
Coulombic: | -55.4072 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 392.494 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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