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Chemical ID: 4323571

CCOC(=O)C1=C(NC(=O)NC1c2cc(c(c(c2)OC)O)[N+](=O)[O-])C

Chemical ID:

4323571

Name [?]:

ethyl 4-(4-hydroxy-3-methoxy-5-nitro-phenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

SMILES [?]:

CCOC(=O)C1=C(NC(=O)NC1c2cc(c(c(c2)OC)O)[N+](=O)[O-])C

InChi [?]:

InChI=1/C15H17N3O7/c1-4-25-14(20)11-7(2)16-15(21)17-12(11)8-5-9(18(22)23)13(19)10(6-8)24-3/h5-6,12,19H,4H2,1-3H3,(H2,16,17,21)

InChi Info:

AuxInfo=1/1/N:1,25,20,2,14,18,7,13,15,17,6,12,16,4,9,8,11,22,21,5,10,23,24,19,3/E:(22,23)/CRV:18.5/rA:25cCCOCOCCNCONCCCCCCCOCON+OO-C/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s15;d22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇N₃O₇
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	1.64117
Area:	526.271
Solvation:	-11.5156
Coulombic:	-84.9668

Bond Count [?]

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

Chemical Properties

Molecular Weight:	351.311
H-Bond Donors:	3
H-Bond Acceptors:	10
XLogP:	1.26
LogP (Chemaxon):	-0.02

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