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Chemical ID: 4846744

CCC(C)c1ccc(cc1)N2C(=O)C(=Cc3cc(n(c3C)c4ccccc4)C)C(=O)NC2=O

Chemical ID:

4846744

Name [?]:

5-[(2,5-dimethyl-1-phenyl-pyrrol-3-yl)methylene]-1-(4-sec-butylphenyl)-hexahydropyrimidine-2,4,6-trione

SMILES [?]:

CCC(C)c1ccc(cc1)N2C(=O)C(=Cc3cc(n(c3C)c4ccccc4)C)C(=O)NC2=O

InChi [?]:

InChI=1/C27H27N3O3/c1-5-17(2)20-11-13-23(14-12-20)30-26(32)24(25(31)28-27(30)33)16-21-15-18(3)29(19(21)4)22-9-7-6-8-10-22/h6-17H,5H2,1-4H3,(H,28,31,33)

InChi Info:

AuxInfo=1/1/N:1,4,28,21,2,25,24,26,23,27,6,10,7,9,17,15,3,18,20,5,16,22,8,14,29,12,32,31,19,11,30,13,33/E:(7,8)(9,10)(11,12)(13,14)/rA:33cCCCCCCCCCCNCOCCCCCNCCCCCCCCCCONCO/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;w14;s15;s16;d17;s18;d16s19;s20;s19;s22;d23;s24;d25;d22s26;s18;s14;d29;s29;s11s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₃O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.3543
Area:	677.7
Solvation:	-3.58822
Coulombic:	-54.3997

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	5
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	441.522
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.43
LogP (Chemaxon):	4.9

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