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Chemical ID: 5877775
Chemical ID:
5877775
Name [?]:
1-butyl-3-(4-methoxyphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxo-quinazolin-2-yl]propyl]urea
SMILES [?]:
CCCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccccc3OC)C(=O)Nc4ccc(cc4)OC
InChi [?]:
InChI=1/C30H34N4O4/c1-5-7-20-33(30(36)31-21-16-18-22(37-3)19-17-21)25(6-2)28-32-24-13-9-8-12-23(24)29(35)34(28)26-14-10-11-15-27(26)38-4/h8-19,25H,5-7,20H2,1-4H3,(H,31,36)
InChi Info:
AuxInfo=1/1/N:1,8,38,27,2,7,3,14,13,22,23,15,12,21,24,32,36,33,35,4,31,34,16,11,6,20,25,9,17,28,30,10,5,19,18,29,37,26/E:(16,17)(18,19)/rA:38cCCCCNCCCCNCCCCCCCONCCCCCCOCCONCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;s6;d9;s10;s11;d12;s13;d14;d11s15;s16;d17;s9s17;s19;s20;d21;s22;d23;d20s24;s25;s26;s5;d28;s28;s30;s31;d32;s33;d34;d31s35;s34;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H34N4O4 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2661 |
Area: | 714.291 |
Solvation: | -5.59114 |
Coulombic: | -69.5002 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 514.616 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.22 |
LogP (Chemaxon): | 5.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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