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Chemical ID: 5997975

CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)Nc3ccc(c(c3)F)F)C(=O)OCC(C)C)C

Chemical ID:

5997975

Name [?]:

isobutyl 4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-1-ethyl-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)Nc3ccc(c(c3)F)F)C(=O)OCC(C)C)C

InChi [?]:

InChI=1/C25H28F2N4O3S/c1-5-31-15(4)21(23(32)34-13-14(2)3)22(30-25(31)35)16-6-8-17(9-7-16)28-24(33)29-18-10-11-19(26)20(27)12-18/h6-12,14,22H,5,13H2,1-4H3,(H,30,35)(H2,28,29,33)

InChi Info:

AuxInfo=1/1/N:1,33,34,35,2,11,15,12,14,21,22,25,31,32,4,10,13,20,23,24,5,6,28,17,8,27,26,16,19,7,3,29,18,30,9/E:(2,3)(6,7)(8,9)/rA:35cCCNCCCNCSCCCCCCNCONCCCCCCFFCOOCCCCC/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;s24;s23;s5;d28;s28;s30;s31;s32;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈F₂N₄O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8495
Area:	697.564
Solvation:	-4.5896
Coulombic:	-81.0754

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	502.578
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	4.65
LogP (Chemaxon):	4.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value