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Chemical ID: 5873576

CCCCCCN(C(CC)c1nc2ccccc2c(=O)n1CC)C(=O)Nc3ccc(cc3)Br

Chemical ID:

5873576

Name [?]:

3-(4-bromophenyl)-1-[1-(3-ethyl-4-oxo-quinazolin-2-yl)propyl]-1-hexyl-urea

SMILES [?]:

CCCCCCN(C(CC)c1nc2ccccc2c(=O)n1CC)C(=O)Nc3ccc(cc3)Br

InChi [?]:

InChI=1/C26H33BrN4O2/c1-4-7-8-11-18-31(26(33)28-20-16-14-19(27)15-17-20)23(5-2)24-29-22-13-10-9-12-21(22)25(32)30(24)6-3/h9-10,12-17,23H,4-8,11,18H2,1-3H3,(H,28,33)

InChi Info:

AuxInfo=1/1/N:1,10,23,2,9,22,3,4,16,15,5,17,14,29,31,28,32,6,30,27,18,13,8,11,19,24,33,26,12,21,7,20,25/E:(14,15)(16,17)/rA:33cCCCCCCNCCCCNCCCCCCCONCCCONCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s8;d11;s12;s13;d14;s15;d16;d13s17;s18;d19;s11s19;s21;s22;s7;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃BrN₄O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	15.3904
Area:	706.941
Solvation:	-2.28315
Coulombic:	-56.7175

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	513.47
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.19
LogP (Chemaxon):	6.62

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value