ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5993354

CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)Cc3ccccc3)C(=O)OCCOC)C

Chemical ID:

5993354

Name [?]:

2-methoxyethyl 1-ethyl-6-methyl-4-[4-(2-phenylacetyl)aminophenyl]-2-thioxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)Cc3ccccc3)C(=O)OCCOC)C

InChi [?]:

InChI=1/C25H29N3O4S/c1-4-28-17(2)22(24(30)32-15-14-31-3)23(27-25(28)33)19-10-12-20(13-11-19)26-21(29)16-18-8-6-5-7-9-18/h5-13,23H,4,14-16H2,1-3H3,(H,26,29)(H,27,33)

InChi Info:

AuxInfo=1/1/N:1,33,32,2,23,22,24,21,25,11,15,12,14,30,29,19,4,20,10,13,17,5,6,26,8,16,7,3,18,27,31,28,9/E:(6,7)(8,9)(10,11)(12,13)/rA:33cCCNCCCNCSCCCCCCNCOCCCCCCCCOOCCOCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s5;d26;s26;s28;s29;s30;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₃O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.116
Area:	701.148
Solvation:	-5.41274
Coulombic:	-67.3512

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	467.582
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.39
LogP (Chemaxon):	2.55

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