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Chemical ID: 5512548

CC(C)c1ccc(cc1)N2C(NC(=O)C(=C2S)C#N)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5512548

Name [?]:

1-(4-isopropylphenyl)-2-(4-nitrophenyl)-4-oxo-6-sulfanyl-2,3-dihydropyrimidine-5-carbonitrile

SMILES [?]:

CC(C)c1ccc(cc1)N2C(NC(=O)C(=C2S)C#N)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H18N4O3S/c1-12(2)13-3-7-15(8-4-13)23-18(22-19(25)17(11-21)20(23)28)14-5-9-16(10-6-14)24(26)27/h3-10,12,18,28H,1-2H3,(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,3,5,9,21,25,6,8,22,24,18,2,4,20,7,23,15,11,13,16,19,12,10,26,14,27,28,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(26,27)/CRV:24.5/rA:28cCCCCCCCCCNCNCOCCSCNCCCCCCN+OO-/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;d13;s13;s10d15;s16;s15;t18;s11;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈N₄O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	6.45687
Area:	584.856
Solvation:	-8.16453
Coulombic:	-46.3785

Bond Count [?]

All:	30
Single:	20
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	394.448
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.91
LogP (Chemaxon):	5.27

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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