ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4320586

COc1ccc(cc1)CN2C(=O)C(=Cc3cc(c(c(c3)I)O)OC)C(=O)NC2=O

Chemical ID:

4320586

Name [?]:

5-[(4-hydroxy-3-iodo-5-methoxy-phenyl)methylene]-1-[(4-methoxyphenyl)methyl]hexahydropyrimidine-2,4,6-trione

SMILES [?]:

COc1ccc(cc1)CN2C(=O)C(=Cc3cc(c(c(c3)I)O)OC)C(=O)NC2=O

InChi [?]:

InChI=1/C20H17IN2O6/c1-28-13-5-3-11(4-6-13)10-23-19(26)14(18(25)22-20(23)27)7-12-8-15(21)17(24)16(9-12)29-2/h3-9,24H,10H2,1-2H3,(H,22,25,27)

InChi Info:

AuxInfo=1/1/N:1,24,5,7,4,8,14,20,16,9,6,15,3,13,19,17,18,25,11,28,21,27,10,22,26,12,29,2,23/E:(3,4)(5,6)/rA:29nCOCCCCCCCNCOCCCCCCCCIOOCCONCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s18;s17;s23;s13;d25;s25;s10s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇IN₂O₆
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	7.87545
Area:	580.28
Solvation:	-6.63156
Coulombic:	-78.4958

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	508.263
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.04
LogP (Chemaxon):	2.91

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