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Chemical ID: 4634711

COc1ccc(c(c1)N2C(=O)C(=CNC3CCN(CC3)Cc4ccccc4)C(=O)NC2=O)OC

Chemical ID:

4634711

Name [?]:

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

SMILES [?]:

COc1ccc(c(c1)N2C(=O)C(=CNC3CCN(CC3)Cc4ccccc4)C(=O)NC2=O)OC

InChi [?]:

InChI=1/C25H28N4O5/c1-33-19-8-9-22(34-2)21(14-19)29-24(31)20(23(30)27-25(29)32)15-26-18-10-12-28(13-11-18)16-17-6-4-3-5-7-17/h3-9,14-15,18,26H,10-13,16H2,1-2H3,(H,27,30,32)

InChi Info:

AuxInfo=1/1/N:1,34,25,24,26,23,27,4,5,16,20,17,19,8,13,21,22,15,3,12,7,6,28,10,31,14,30,18,9,29,11,32,2,33/E:(4,5)(6,7)(10,11)(12,13)/rA:34nCOCCCCCCNCOCCNCCCNCCCCCCCCCCONCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;w12;s13;s14;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;s12;d28;s28;s9s30;d31;s6;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈N₄O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1424
Area:	700.822
Solvation:	-6.3781
Coulombic:	-78.54

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	464.514
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.35
LogP (Chemaxon):	0.65

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