VBB

2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate

Created:	2023-03-01
Last modified:	2023-04-26

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1 entries where VBB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	17

2D diagram of VBB

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Chemical Component Summary
Name	2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate
Systematic Name (OpenEye OEToolkits)	2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate
Formula	C₂₀ H₂₃ Cl N₆ O₂
Molecular Weight	414.889
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(C)CCOC(=O)c1n(C)nc(c1Cc2ccccc2)c3cc(Cl)nc(N)n3
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3)C(=O)OCCN(C)C
Canonical SMILES	CACTVS	3.385	CN(C)CCOC(=O)c1n(C)nc(c1Cc2ccccc2)c3cc(Cl)nc(N)n3
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3)C(=O)OCCN(C)C
InChI	InChI	1.06	InChI=1S/C20H23ClN6O2/c1-26(2)9-10-29-19(28)18-14(11-13-7-5-4-6-8-13)17(25-27(18)3)15-12-16(21)24-20(22)23-15/h4-8,12H,9-11H2,1-3H3,(H2,22,23,24)
InChIKey	InChI	1.06	DNOCFTKJMRTNST-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	166101630

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