Chemical ID: 5820372

CCC(C)OC(=O)C1=C(NC(=O)NC1c2cc(c(c(c2)OC)O)[N+](=O)[O-])C
Chemical ID:
5820372
Name [?]:
sec-butyl 4-(4-hydroxy-3-methoxy-5-nitro-phenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCC(C)OC(=O)C1=C(NC(=O)NC1c2cc(c(c(c2)OC)O)[N+](=O)[O-])C
InChi [?]:
InChI=1/C17H21N3O7/c1-5-8(2)27-16(22)13-9(3)18-17(23)19-14(13)10-6-11(20(24)25)15(21)12(7-10)26-4/h6-8,14,21H,5H2,1-4H3,(H2,18,19,23)
InChi Info:
AuxInfo=1/1/N:1,4,27,22,2,16,20,3,9,15,17,19,8,14,18,6,11,10,13,24,23,7,12,25,26,21,5/E:(24,25)/CRV:20.5/rA:27cCCCCOCOCCNCONCCCCCCCOCON+OO-C/rB:s1;s2;s3;s3;s5;d6;s6;d8;s9;s10;d11;s11;s8s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s17;d24;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H21N3O7
All Atoms:27
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:2.2724
Area:550.851
Solvation:-11.4989
Coulombic:-85.5245
Bond Count [?]
All:28
Single:21
Double:7
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:379.365
H-Bond Donors:3
H-Bond Acceptors:10
XLogP:2.08
LogP (Chemaxon):0.86

Name Annotations

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Descriptor Annotations

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