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Chemical ID: 5877011
Chemical ID:
5877011
Name [?]:
1-[1-[3-(4-ethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-1-isobutyl-3-phenyl-urea
SMILES [?]:
CCc1ccc(cc1)n2c(=O)c3ccccc3nc2C(C)N(CC(C)C)C(=O)Nc4ccccc4
InChi [?]:
InChI=1/C29H32N4O2/c1-5-22-15-17-24(18-16-22)33-27(31-26-14-10-9-13-25(26)28(33)34)21(4)32(19-20(2)3)29(35)30-23-11-7-6-8-12-23/h6-18,20-21H,5,19H2,1-4H3,(H,30,35)
InChi Info:
AuxInfo=1/1/N:1,25,26,21,2,33,32,34,14,15,31,35,13,16,4,8,5,7,23,24,20,3,30,6,12,17,19,10,27,29,18,22,9,11,28/E:(2,3)(7,8)(11,12)(15,16)(17,18)/rA:35cCCCCCCCCNCOCCCCCCNCCCNCCCCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9d18;s19;s20;s20;s22;s23;s24;s24;s22;d27;s27;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32N4O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.3961 |
Area: | 689.531 |
Solvation: | -2.8422 |
Coulombic: | -56.6624 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 468.59 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.67 |
LogP (Chemaxon): | 6.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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