ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4538488

Cc1cc(c(n1c2ccc(c3c2cccc3)Br)C)C=C4C(=O)NC(=O)N(C4=O)C5CCCCC5

Chemical ID:

4538488

Name [?]:

5-[[1-(4-bromo-1-naphthyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-1-cyclohexyl-hexahydropyrimidine-2,4,6-trione

SMILES [?]:

Cc1cc(c(n1c2ccc(c3c2cccc3)Br)C)C=C4C(=O)NC(=O)N(C4=O)C5CCCCC5

InChi [?]:

InChI=1/C27H26BrN3O3/c1-16-14-18(17(2)30(16)24-13-12-23(28)20-10-6-7-11-21(20)24)15-22-25(32)29-27(34)31(26(22)33)19-8-4-3-5-9-19/h6-7,10-15,19H,3-5,8-9H2,1-2H3,(H,29,32,34)

InChi Info:

AuxInfo=1/1/N:1,18,32,31,33,15,14,30,34,16,13,9,8,3,19,2,5,4,29,11,12,20,10,7,21,27,24,17,23,6,26,22,28,25/E:(4,5)(8,9)/rA:34nCCCCCNCCCCCCCCCCBrCCCCONCONCOCCCCCC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s12;d13;s14;s11d15;s10;s5;s4;w19;s20;d21;s21;s23;d24;s24;s20s26;d27;s26;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆BrN₃O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.9731
Area:	673.743
Solvation:	-2.87047
Coulombic:	-55.2025

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	520.418
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.78
LogP (Chemaxon):	5.01

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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