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Chemical ID: 5875815
Chemical ID:
5875815
Name [?]:
1-[1-[3-(3,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-urea
SMILES [?]:
Cc1ccc(cc1C)n2c(=O)c3ccccc3nc2C(C)N(CCOC)C(=O)Nc4cccc(c4)OC
InChi [?]:
InChI=1/C29H32N4O4/c1-19-13-14-23(17-20(19)2)33-27(31-26-12-7-6-11-25(26)28(33)34)21(3)32(15-16-36-4)29(35)30-22-9-8-10-24(18-22)37-5/h6-14,17-18,21H,15-16H2,1-5H3,(H,30,35)
InChi Info:
AuxInfo=1/1/N:1,8,21,26,37,14,15,32,31,33,13,16,3,4,23,24,6,35,2,7,20,30,5,34,12,17,19,10,27,29,18,22,9,11,28,25,36/rA:37cCCCCCCCCNCOCCCCCCNCCCNCCOCCONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9d18;s19;s20;s20;s22;s23;s24;s25;s22;d27;s27;s29;s30;d31;s32;d33;d30s34;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32N4O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6055 |
Area: | 694.747 |
Solvation: | -5.7632 |
Coulombic: | -68.8136 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 500.589 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.29 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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