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Chemical ID: 5876985
Chemical ID:
5876985
Name [?]:
3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-1-propyl-urea
SMILES [?]:
CCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)CC)C(=O)Nc4c(cccc4C)C
InChi [?]:
InChI=1/C30H34N4O2/c1-6-19-33(30(36)32-27-20(3)11-10-12-21(27)4)22(5)28-31-26-14-9-8-13-25(26)29(35)34(28)24-17-15-23(7-2)16-18-24/h8-18,22H,6-7,19H2,1-5H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,25,35,36,6,2,24,12,11,32,33,31,13,10,20,22,19,23,3,34,30,5,21,18,14,9,29,7,15,26,8,28,4,17,16,27/E:(3,4)(11,12)(15,16)(17,18)(20,21)/rA:36cCCCNCCCNCCCCCCCONCCCCCCCCCONCCCCCCCC/rB:s1;s2;s3;s4;s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s14;d15;s7s15;s17;s18;d19;s20;d21;d18s22;s21;s24;s4;d26;s26;s28;s29;d30;s31;d32;d29s33;s34;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H34N4O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.3944 |
Area: | 692.452 |
Solvation: | -2.9169 |
Coulombic: | -55.8954 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 482.617 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.82 |
LogP (Chemaxon): | 5.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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