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Chemical ID: 5876981
Chemical ID:
5876981
Name [?]:
1-[1-[3-(4-ethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-1-propyl-3-(p-tolyl)urea
SMILES [?]:
CCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)CC)C(=O)Nc4ccc(cc4)C
InChi [?]:
InChI=1/C29H32N4O2/c1-5-19-32(29(35)30-23-15-11-20(3)12-16-23)21(4)27-31-26-10-8-7-9-25(26)28(34)33(27)24-17-13-22(6-2)14-18-24/h7-18,21H,5-6,19H2,1-4H3,(H,30,35)
InChi Info:
AuxInfo=1/1/N:1,25,35,6,2,24,12,11,13,10,31,33,20,22,30,34,19,23,3,32,5,21,29,18,14,9,7,15,26,28,8,4,17,16,27/E:(11,12)(13,14)(15,16)(17,18)/rA:35cCCCNCCCNCCCCCCCONCCCCCCCCCONCCCCCCC/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;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32N4O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7852 |
Area: | 664.118 |
Solvation: | -2.81775 |
Coulombic: | -55.8183 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 468.59 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.81 |
LogP (Chemaxon): | 6.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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