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Chemical ID: 5620524

CC1=C(C(NC(=O)N1C)c2cccc(c2)[N+](=O)[O-])C(=O)OCCOC

Chemical ID:

5620524

Name [?]:

2-methoxyethyl 1,6-dimethyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CC1=C(C(NC(=O)N1C)c2cccc(c2)[N+](=O)[O-])C(=O)OCCOC

InChi [?]:

InChI=1/C16H19N3O6/c1-10-13(15(20)25-8-7-24-3)14(17-16(21)18(10)2)11-5-4-6-12(9-11)19(22)23/h4-6,9,14H,7-8H2,1-3H3,(H,17,21)

InChi Info:

AuxInfo=1/1/N:1,9,25,12,11,13,23,22,15,2,10,14,3,4,19,6,5,8,16,20,7,17,18,24,21/E:(22,23)/CRV:19.5/rA:25cCCCCNCONCCCCCCCN+OO-COOCCOC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s14;d16;s16;s3;d19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉N₃O₆
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	3.93066
Area:	509.863
Solvation:	-8.81591
Coulombic:	-68.8487

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	349.339
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	0.63
LogP (Chemaxon):	0.26

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

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

Chemical Mix	Source	External ID	Descriptor	Value