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Chemical ID: 7190569

CCN1C(=C(C(NC1=O)c2ccccc2)C(=O)OCC)C[NH+]3CCN(CC3)S(=O)(=O)CC

Chemical ID:

7190569

Name [?]:

ethyl 1-ethyl-6-[(4-ethylsulfonyl-2,3,5,6-tetrahydropyrazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CCN1C(=C(C(NC1=O)c2ccccc2)C(=O)OCC)C[NH+]3CCN(CC3)S(=O)(=O)CC

InChi [?]:

InChI=1/C22H32N4O5S/c1-4-26-18(16-24-12-14-25(15-13-24)32(29,30)6-3)19(21(27)31-5-2)20(23-22(26)28)17-10-8-7-9-11-17/h7-11,20H,4-6,12-16H2,1-3H3,(H,23,28)/p+1

InChi Info:

AuxInfo=1/1/N:1,20,32,2,19,31,13,12,14,11,15,23,27,24,26,21,10,4,5,6,16,8,7,22,25,3,17,9,29,30,18,28/E:(8,9)(10,11)(12,13)(14,15)(29,30)/CRV:32.6/rA:32cCCNCCCNCOCCCCCCCOOCCCN+CCNCCSOOCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s5;d16;s16;s18;s19;s4;s21;s22;s23;s24;s25;s22s26;s25;d28;d28;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₃₃N₄O₅S+
All Atoms:	65
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-17.5598
Area:	657.676
Solvation:	-34.0017
Coulombic:	-22.1421

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	465.587
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	1.02
LogP (Chemaxon):	0.02

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