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Chemical ID: 4303010

CC1CCCC(C1)OC(=O)C2=C(NC(=O)NC2c3cccc(c3)[N+](=O)[O-])C

Chemical ID:

4303010

Name [?]:

(3-methylcyclohexyl) 4-methyl-6-(3-nitrophenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate

SMILES [?]:

CC1CCCC(C1)OC(=O)C2=C(NC(=O)NC2c3cccc(c3)[N+](=O)[O-])C

InChi [?]:

InChI=1/C19H23N3O5/c1-11-5-3-8-15(9-11)27-18(23)16-12(2)20-19(24)21-17(16)13-6-4-7-14(10-13)22(25)26/h4,6-7,10-11,15,17H,3,5,8-9H2,1-2H3,(H2,20,21,24)

InChi Info:

AuxInfo=1/1/N:1,27,4,20,3,19,21,5,7,23,2,12,18,22,6,11,17,9,14,13,16,24,10,15,25,26,8/E:(25,26)/CRV:22.5/rA:27cCCCCCCCOCOCCNCONCCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;d9;s9;d11;s12;s13;d14;s14;s11s16;s17;s18;d19;s20;d21;d18s22;s22;d24;s24;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃N₃O₅
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	3

ZAP Information [?]

Total:	6.33786
Area:	534.84
Solvation:	-7.03314
Coulombic:	-67.2888

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	373.403
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.02
LogP (Chemaxon):	2.09

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

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Chemical Mix	Source	External ID	Descriptor	Value