ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3968142

Chemical ID:

3968142

Name [?]:

4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methyl-pyrimidin-5-amine

SMILES [?]:

Cc1nc(c(c(n1)Cl)NC2=NCCN2)OC

InChi [?]:

InChI=1/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)

InChi Info:

AuxInfo=1/1/N:1,16,12,13,2,5,6,4,10,8,11,14,7,3,9,15/E:(3,4)(11,12)/rA:16nCCNCCCNClNCNCCNOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s12;s10s13;s4;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₁₂ClN₅O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.2482
Area:	407.559
Solvation:	-2.94077
Coulombic:	-48.1095

Bond Count [?]

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

Chemical Properties

Molecular Weight:	241.677
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	0.81
LogP (Chemaxon):	2.05

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