KUP

5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

Created:	2019-01-16
Last modified:	2019-07-17

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1 entries where KUP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	12

2D diagram of KUP

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Chemical Component Summary
Name	5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
Formula	C₁₃ H₁₆ N₄ O₂
Molecular Weight	260.292
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc2ncc(Cc1ccc(c(OC)c1)OC)c(n2)N
SMILES	CACTVS	3.385	COc1ccc(Cc2cnc(N)nc2N)cc1OC
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1OC)Cc2cnc(nc2N)N
Canonical SMILES	CACTVS	3.385	COc1ccc(Cc2cnc(N)nc2N)cc1OC
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1OC)Cc2cnc(nc2N)N
InChI	InChI	1.03	InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
InChIKey	InChI	1.03	LDBTVAXGKYIFHO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL19633
PubChem	21453
ChEMBL	CHEMBL19633
ChEBI	CHEBI:123115
CCDC/CSD	DIAVER

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