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Chemical ID: 5875092
Chemical ID:
5875092
Name [?]:
3-(3,4-dichlorophenyl)-1-methyl-1-[1-[3-(m-tolyl)-4-oxo-quinazolin-2-yl]ethyl]urea
SMILES [?]:
Cc1cccc(c1)n2c(=O)c3ccccc3nc2C(C)N(C)C(=O)Nc4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C25H22Cl2N4O2/c1-15-7-6-8-18(13-15)31-23(29-22-10-5-4-9-19(22)24(31)32)16(2)30(3)25(33)28-17-11-12-20(26)21(27)14-17/h4-14,16H,1-3H3,(H,28,33)
InChi Info:
AuxInfo=1/1/N:1,20,22,13,14,4,3,5,12,15,27,28,7,31,2,19,26,6,11,29,30,16,18,9,23,33,32,25,17,21,8,10,24/rA:33cCCCCCCCNCOCCCCCCNCCCNCCONCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s8d17;s18;s19;s19;s21;s21;d23;s23;s25;s26;d27;s28;d29;d26s30;s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22Cl2N4O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8493 |
Area: | 671.728 |
Solvation: | -2.94391 |
Coulombic: | -55.3113 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 481.373 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.37 |
LogP (Chemaxon): | 5.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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