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Chemical ID: 5875823
Chemical ID:
5875823
Name [?]:
1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-3-(o-tolyl)urea
SMILES [?]:
CCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)C(=O)Nc4ccccc4C
InChi [?]:
InChI=1/C30H34N4O2/c1-6-7-18-33(30(36)32-26-14-10-8-12-21(26)3)23(5)28-31-27-15-11-9-13-25(27)29(35)34(28)24-17-16-20(2)22(4)19-24/h8-17,19,23H,6-7,18H2,1-5H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,26,36,25,7,2,3,33,13,32,12,34,14,31,11,21,20,4,24,22,35,23,6,19,15,30,10,8,16,27,9,29,5,18,17,28/rA:36cCCCCNCCCNCCCCCCCONCCCCCCCCCONCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s6;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s23;s22;s5;d27;s27;s29;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H34N4O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8648 |
Area: | 666.278 |
Solvation: | -2.79212 |
Coulombic: | -55.6742 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 482.617 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.14 |
LogP (Chemaxon): | 6.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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