ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5702150

CCOc1ccc(cc1)N2C(=O)C(=CNCCN3CCCCC3)C(=NC2=O)O

Chemical ID:

5702150

Name [?]:

3-(4-ethoxyphenyl)-6-hydroxy-5-[2-(1-piperidyl)ethylaminomethylene]pyrimidine-2,4-dione

SMILES [?]:

CCOc1ccc(cc1)N2C(=O)C(=CNCCN3CCCCC3)C(=NC2=O)O

InChi [?]:

InChI=1/C20H26N4O4/c1-2-28-16-8-6-15(7-9-16)24-19(26)17(18(25)22-20(24)27)14-21-10-13-23-11-4-3-5-12-23/h6-9,14,21H,2-5,10-13H2,1H3,(H,22,25,27)

InChi Info:

AuxInfo=1/1/N:1,2,21,20,22,6,8,5,9,16,19,23,17,14,7,4,13,24,11,26,15,25,18,10,28,12,27,3/E:(4,5)(6,7)(8,9)(11,12)/rA:28nCCOCCCCCCNCOCCNCCNCCCCCCNCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;w13;s14;s15;s16;s17;s18;s19;s20;s21;s18s22;s13;d24;s10s25;d26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₆N₄O₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2958
Area:	622.736
Solvation:	-4.27258
Coulombic:	-74.3734

Bond Count [?]

All:	30
Single:	23
Double:	7
Rotors:	7
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	386.445
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	1.46
LogP (Chemaxon):	-1.21

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