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Chemical ID: 5997330

CC1=C(C(NC(=S)N1C)c2ccc(cc2)NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])C(=O)OCCOC

Chemical ID:

5997330

Name [?]:

2-methoxyethyl 1,6-dimethyl-4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenyl]-2-thioxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CC1=C(C(NC(=S)N1C)c2ccc(cc2)NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])C(=O)OCCOC

InChi [?]:

InChI=1/C25H26N4O6S/c1-16-22(24(31)35-15-14-34-3)23(27-25(36)28(16)2)18-7-9-19(10-8-18)26-21(30)13-6-17-4-11-20(12-5-17)29(32)33/h4-13,23H,14-15H2,1-3H3,(H,26,30)(H,27,36)

InChi Info:

AuxInfo=1/1/N:1,9,36,22,26,20,11,15,12,14,23,25,19,34,33,2,21,10,13,24,17,3,4,30,6,16,5,8,27,18,31,28,29,35,32,7/E:(4,5)(7,8)(9,10)(11,12)(32,33)/CRV:29.5/rA:36cCCCCNCSNCCCCCCCNCOCCCCCCCCN+OO-COOCCOC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s3;d30;s30;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₆N₄O₆S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	8.27128
Area:	739.099
Solvation:	-10.2062
Coulombic:	-79.9923

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	510.563
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	3.19
LogP (Chemaxon):	2.64

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value