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Chemical ID: 5993254

CC1=C(C(NC(=S)N1C)c2ccc(cc2)NC(=O)CC(C)CC(C)(C)C)C(=O)OC(C)C

Chemical ID:

5993254

Name [?]:

isopropyl 1,6-dimethyl-2-thioxo-4-[4-(3,5,5-trimethylhexanoylamino)phenyl]-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CC1=C(C(NC(=S)N1C)c2ccc(cc2)NC(=O)CC(C)CC(C)(C)C)C(=O)OC(C)C

InChi [?]:

InChI=1/C25H37N3O3S/c1-15(2)31-23(30)21-17(4)28(8)24(32)27-22(21)18-9-11-19(12-10-18)26-20(29)13-16(3)14-25(5,6)7/h9-12,15-16,22H,13-14H2,1-8H3,(H,26,29)(H,27,32)

InChi Info:

AuxInfo=1/1/N:31,32,21,1,24,25,26,9,11,15,12,14,19,22,30,20,2,10,13,17,3,4,27,6,23,16,5,8,18,28,29,7/E:(1,2)(5,6,7)(9,10)(11,12)/rA:32cCCCCNCSNCCCCCCCNCOCCCCCCCCCOOCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;s20;s20;s22;s23;s23;s23;s3;d27;s27;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₇N₃O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	14.5995
Area:	697.202
Solvation:	-2.83056
Coulombic:	-60.5964

Bond Count [?]

All:	33
Single:	26
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	459.646
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	6.09
LogP (Chemaxon):	4.2

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

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Chemical Mix	Source	External ID	Descriptor	Value