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Chemical ID: 5428140

Cc1cc(c(n1c2cccc(c2)F)C)C=C3C(=O)NC(=O)N(C3=O)C4CCCCC4

Chemical ID:

5428140

Name [?]:

1-cyclohexyl-5-[[1-(3-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]hexahydropyrimidine-2,4,6-trione

SMILES [?]:

Cc1cc(c(n1c2cccc(c2)F)C)C=C3C(=O)NC(=O)N(C3=O)C4CCCCC4

InChi [?]:

InChI=1/C23H24FN3O3/c1-14-11-16(15(2)26(14)19-10-6-7-17(24)13-19)12-20-21(28)25-23(30)27(22(20)29)18-8-4-3-5-9-18/h6-7,10-13,18H,3-5,8-9H2,1-2H3,(H,25,28,30)

InChi Info:

AuxInfo=1/1/N:1,14,28,27,29,9,10,26,30,8,3,15,12,2,5,4,11,25,7,16,17,23,20,13,19,6,22,18,24,21/E:(4,5)(8,9)/rA:30nCCCCCNCCCCCCFCCCCONCONCOCCCCCC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s11;s5;s4;w15;s16;d17;s17;s19;d20;s20;s16s22;d23;s22;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄FN₃O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2748
Area:	598.693
Solvation:	-3.69253
Coulombic:	-57.2725

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	409.453
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.88
LogP (Chemaxon):	3.35

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