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Chemical ID: 4942572

Chemical ID:

4942572

Name [?]:

8-[(2,5-dimethoxyphenyl)methyl]-7-methyl-2,4,10-triazabicyclo[4.4.0]deca-2,4,6,8,10-pentaene-3,5-diamine

SMILES [?]:

Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC

InChi [?]:

InChI=1/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)

InChi Info:

AuxInfo=1/1/N:1,24,22,18,19,14,16,4,2,15,3,17,20,7,8,6,10,13,12,5,9,11,23,21/rA:24nCCCCNCCCNCNNNCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s6d10;s10;s8;s3;s14;s15;d16;s17;d18;d15s19;s20;s21;s17;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉N₅O₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	8.17069
Area:	500.61
Solvation:	-4.34456
Coulombic:	-64.2414

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	325.365
H-Bond Donors:	4
H-Bond Acceptors:	4
XLogP:	1.89
LogP (Chemaxon):	2.32

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value