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Chemical ID: 6536955

CC1=C(C(NC(=O)N1Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC(C)C

Chemical ID:

6536955

Name [?]:

isopropyl 1-benzyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CC1=C(C(NC(=O)N1Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC(C)C

InChi [?]:

InChI=1/C22H23N3O5/c1-14(2)30-21(26)19-15(3)24(13-16-8-5-4-6-9-16)22(27)23-20(19)17-10-7-11-18(12-17)25(28)29/h4-12,14,20H,13H2,1-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:29,30,1,13,12,14,18,11,15,17,19,21,9,28,2,10,16,20,3,4,25,6,5,8,22,26,7,23,24,27/E:(1,2)(5,6)(8,9)(28,29)/CRV:25.5/rA:30cCCCCNCONCCCCCCCCCCCCCN+OO-COOCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s9;s10;d11;s12;d13;d10s14;s4;s16;d17;s18;d19;d16s20;s20;d22;s22;s3;d25;s25;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	7.11288
Area:	585.749
Solvation:	-7.53085
Coulombic:	-63.8453

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.435
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.42
LogP (Chemaxon):	2.95

Name Annotations

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

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