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Chemical ID: 4636764

Cc1cc(c(c(c1)C)N2C(=O)C(=CNC3CCN(CC3)Cc4ccccc4)C(=O)NC2=O)C

Chemical ID:

4636764

Name [?]:

5-[(1-benzyl-4-piperidyl)aminomethylene]-1-(2,4,6-trimethylphenyl)-hexahydropyrimidine-2,4,6-trione

SMILES [?]:

Cc1cc(c(c(c1)C)N2C(=O)C(=CNC3CCN(CC3)Cc4ccccc4)C(=O)NC2=O)C

InChi [?]:

InChI=1/C26H30N4O3/c1-17-13-18(2)23(19(3)14-17)30-25(32)22(24(31)28-26(30)33)15-27-21-9-11-29(12-10-21)16-20-7-5-4-6-8-20/h4-8,13-15,21,27H,9-12,16H2,1-3H3,(H,28,31,33)

InChi Info:

AuxInfo=1/1/N:1,8,33,25,24,26,23,27,16,20,17,19,7,3,13,21,2,6,4,22,15,12,5,28,10,31,14,30,18,9,29,11,32/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/rA:33nCCCCCCCCNCOCCNCCCNCCCCCCCCCCONCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;w12;s13;s14;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;s12;d28;s28;s9s30;d31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀N₄O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1988
Area:	684.274
Solvation:	-3.90802
Coulombic:	-65.3312

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	5
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	446.542
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.41
LogP (Chemaxon):	2.56

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