ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4361508

Cc1ccc(cc1C)N2C(=O)C(=Cc3ccc(o3)c4cc(ccc4C)[N+](=O)[O-])C(=O)NC2=O

Chemical ID:

4361508

Name [?]:

1-(3,4-dimethylphenyl)-5-[[5-(2-methyl-5-nitro-phenyl)-2-furyl]methylene]hexahydropyrimidine-2,4,6-trione

SMILES [?]:

Cc1ccc(cc1C)N2C(=O)C(=Cc3ccc(o3)c4cc(ccc4C)[N+](=O)[O-])C(=O)NC2=O

InChi [?]:

InChI=1/C24H19N3O6/c1-13-4-6-16(10-15(13)3)26-23(29)20(22(28)25-24(26)30)12-18-8-9-21(33-18)19-11-17(27(31)32)7-5-14(19)2/h4-12H,1-3H3,(H,25,28,30)

InChi Info:

AuxInfo=1/1/N:1,25,8,3,23,4,22,15,16,6,20,13,2,24,7,5,21,14,19,12,17,29,10,32,31,9,26,30,11,33,27,28,18/E:(31,32)/CRV:27.5/rA:33nCCCCCCCCNCOCCCCCCOCCCCCCCN+OO-CONCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s24;s21;d26;s26;s12;d29;s29;s9s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉N₃O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	7.11234
Area:	653.34
Solvation:	-9.22116
Coulombic:	-65.7468

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	445.424
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.13
LogP (Chemaxon):	4.37

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value