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Chemical ID: 5993398

CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)C3CCCCC3)C(=O)OCC(C)C)C

Chemical ID:

5993398

Name [?]:

isobutyl 4-(4-cyclohexylcarbonylaminophenyl)-1-ethyl-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)C3CCCCC3)C(=O)OCC(C)C)C

InChi [?]:

InChI=1/C25H35N3O3S/c1-5-28-17(4)21(24(30)31-15-16(2)3)22(27-25(28)32)18-11-13-20(14-12-18)26-23(29)19-9-7-6-8-10-19/h11-14,16,19,22H,5-10,15H2,1-4H3,(H,26,29)(H,27,32)

InChi Info:

AuxInfo=1/1/N:1,30,31,32,2,22,21,23,20,24,11,15,12,14,28,29,4,10,19,13,5,6,17,25,8,16,7,3,18,26,27,9/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:32cCCNCCCNCSCCCCCCNCOCCCCCCCOOCCCCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;s20;s21;s22;s19s23;s5;d25;s25;s27;s28;s29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₅N₃O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	14.497
Area:	688.304
Solvation:	-2.71063
Coulombic:	-60.9987

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	457.63
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.04
LogP (Chemaxon):	3.96

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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