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Chemical ID: 5875100
Chemical ID:
5875100
Name [?]:
3-(2,4-dichlorophenyl)-1-ethyl-1-[1-[3-(m-tolyl)-4-oxo-quinazolin-2-yl]ethyl]urea
SMILES [?]:
CCN(C(C)c1nc2ccccc2c(=O)n1c3cccc(c3)C)C(=O)Nc4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C26H24Cl2N4O2/c1-4-31(26(34)30-23-13-12-18(27)15-21(23)28)17(3)24-29-22-11-6-5-10-20(22)25(33)32(24)19-9-7-8-16(2)14-19/h5-15,17H,4H2,1-3H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,23,5,2,11,10,19,20,18,12,9,29,28,22,31,21,4,30,17,13,32,8,27,6,14,24,34,33,7,26,3,16,15,25/rA:34cCCNCCCNCCCCCCCONCCCCCCCCONCCCCCCClCl/rB:s1;s2;s3;s4;s4;d6;s7;s8;d9;s10;d11;d8s12;s13;d14;s6s14;s16;s17;d18;s19;d20;d17s21;s21;s3;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24Cl2N4O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4531 |
Area: | 639.694 |
Solvation: | -2.53922 |
Coulombic: | -55.8205 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 495.4 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.79 |
LogP (Chemaxon): | 5.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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