ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7360432

CC1=C(C(NC(=S)N1c2ccccc2)c3ccc(cc3F)F)C(=O)OCCOC

Chemical ID:

7360432

Name [?]:

2-methoxyethyl 4-(2,4-difluorophenyl)-6-methyl-1-phenyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CC1=C(C(NC(=S)N1c2ccccc2)c3ccc(cc3F)F)C(=O)OCCOC

InChi [?]:

InChI=1/C21H20F2N2O3S/c1-13-18(20(26)28-11-10-27-2)19(16-9-8-14(22)12-17(16)23)24-21(29)25(13)15-6-4-3-5-7-15/h3-9,12,19H,10-11H2,1-2H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,29,12,11,13,10,14,17,16,27,26,19,2,18,9,15,20,3,4,23,6,22,21,5,8,24,28,25,7/E:(4,5)(6,7)/rA:29cCCCCNCSNCCCCCCCCCCCCFFCOOCCOC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s9;d10;s11;d12;d9s13;s4;s15;d16;s17;d18;d15s19;s20;s18;s3;d23;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀F₂N₂O₃S
All Atoms:	49
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	9.23371
Area:	582.578
Solvation:	-5.33073
Coulombic:	-54.0348

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	418.458
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.07
LogP (Chemaxon):	3.0

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