ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5993598

CC1=C(C(NC(=S)N1C)c2cccc(c2)NC(=O)c3cccc(c3)OC)C(=O)OCCOC

Chemical ID:

5993598

Name [?]:

2-methoxyethyl 4-[3-(3-methoxybenzoyl)aminophenyl]-1,6-dimethyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CC1=C(C(NC(=S)N1C)c2cccc(c2)NC(=O)c3cccc(c3)OC)C(=O)OCCOC

InChi [?]:

InChI=1/C24H27N3O5S/c1-15-20(23(29)32-12-11-30-3)21(26-24(33)27(15)2)16-7-5-9-18(13-16)25-22(28)17-8-6-10-19(14-17)31-4/h5-10,13-14,21H,11-12H2,1-4H3,(H,25,28)(H,26,33)

InChi Info:

AuxInfo=1/1/N:1,9,33,26,12,21,11,20,13,22,31,30,15,24,2,10,19,14,23,3,4,17,27,6,16,5,8,18,28,32,25,29,7/rA:33cCCCCNCSNCCCCCCCNCOCCCCCCOCCOOCCOC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;s25;s3;d27;s27;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₃O₅S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6982
Area:	668.471
Solvation:	-6.0136
Coulombic:	-75.1433

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	469.554
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.07
LogP (Chemaxon):	1.84

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