ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6164211

c1cc(ccc1COc2ccc(cc2)C=NNc3nc(nc(n3)N4CCOCC4)N5CCOCC5)Cl

Chemical ID:

6164211

Name [?]:

N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyleneamino]-4,6-dimorpholino-1,3,5-triazin-2-amine

SMILES [?]:

c1cc(ccc1COc2ccc(cc2)C=NNc3nc(nc(n3)N4CCOCC4)N5CCOCC5)Cl

InChi [?]:

InChI=1/C25H28ClN7O3/c26-21-5-1-20(2-6-21)18-36-22-7-3-19(4-8-22)17-27-31-23-28-24(32-9-13-34-14-10-32)30-25(29-23)33-11-15-35-16-12-33/h1-8,17H,9-16,18H2,(H,28,29,30,31)

InChi Info:

AuxInfo=1/1/N:1,5,11,13,2,4,10,14,25,29,31,35,26,28,32,34,15,7,12,6,3,9,18,22,20,36,16,23,19,21,17,24,30,27,33,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(24,25)(28,29)(32,33)(34,35)/rA:36nCCCCCCCOCCCCCCCNNCNCNCNNCCOCCNCCOCCCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;w15;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s26;s27;s24s28;s20;s30;s31;s32;s33;s30s34;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈ClN₇O₃
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5231
Area:	767.732
Solvation:	-6.67023
Coulombic:	-69.5702

Bond Count [?]

All:	40
Single:	30
Double:	10
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	509.988
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.27
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