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Chemical ID: 5130641

Chemical ID:

5130641

Name [?]:

5-(2-ethylhexyl)hexahydropyrimidine-2,4,6-trione

SMILES [?]:

CCCCC(CC)CC1C(=O)NC(=O)NC1=O

InChi [?]:

InChI=1/C12H20N2O3/c1-3-5-6-8(4-2)7-9-10(15)13-12(17)14-11(9)16/h8-9H,3-7H2,1-2H3,(H2,13,14,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,7,2,6,3,4,8,5,9,10,16,13,12,15,11,17,14/E:(10,11)(13,14)(15,16)/rA:17cCCCCCCCCCCONCONCO/rB:s1;s2;s3;s4;s5;s6;s5;s8;s9;d10;s10;s12;d13;s13;s9s15;d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₂₀N₂O₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	8.41062
Area:	438.449
Solvation:	-2.55061
Coulombic:	-50.8104

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	240.299
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.51
LogP (Chemaxon):	1.99

Name Annotations

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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