ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6363412

Chemical ID:

6363412

Name [?]:

2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)-ethanone

SMILES [?]:

c1cnc(nc1)N2CCN(CC2)C(=O)CCl

InChi [?]:

InChI=1/C10H13ClN4O/c11-8-9(16)14-4-6-15(7-5-14)10-12-2-1-3-13-10/h1-3H,4-8H2

InChi Info:

AuxInfo=1/0/N:1,2,6,9,11,8,12,15,13,4,16,3,5,10,7,14/E:(2,3)(4,5)(6,7)(12,13)/rA:16nCCNCNCNCCNCCCOCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₃ClN₄O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.57162
Area:	410.184
Solvation:	-3.68298
Coulombic:	-32.7031

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	240.689
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	0.33
LogP (Chemaxon):	0.55

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