4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide

C16H28BrN7O — CID 109459734

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCN(C)CCN/C(=N\C)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C16H28BrN7O/c1-5-22(3)7-6-19-15(18-2)23-8-10-24(11-9-23)16-20-12-13(17)14(21-16)25-4/h12H,5-11H2,1-4H3,(H,18,19)
InChIKeyHMLYGDKNCVIOKT-UHFFFAOYSA-N
MW414.35 g/mol
LogP0.90
Rot. Bonds6

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide

4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 109459734) has the molecular formula C16H28BrN7O and a molecular weight of 414.35 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID109459734
Molecular FormulaC16H28BrN7O
Molecular Weight414.35 g/mol
Exact Mass413.15
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCN(C)CCN/C(=N\C)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C16H28BrN7O/c1-5-22(3)7-6-19-15(18-2)23-8-10-24(11-9-23)16-20-12-13(17)14(21-16)25-4/h12H,5-11H2,1-4H3,(H,18,19)
InChIKeyHMLYGDKNCVIOKT-UHFFFAOYSA-N
XLogP0.90
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109459853
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459675
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide
CID 109459806
4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-dimethylpiperazine-1-carboximidamide
CID 109459862
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-butoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459483
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 109459538
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxy-2-methylpropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459473
2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043193
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109459859
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[3-(2-methylpropoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109459611
4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-diethylpiperazine-1-carboximidamide
CID 109459644
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[(3-methyloxetan-3-yl)methyl]piperazine-1-carboximidamide
CID 109459808

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide (CID 109459734) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide is CCN(C)CCN/C(=N\C)N1CCN(c2ncc(Br)c(OC)n2)CC1.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is HMLYGDKNCVIOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN7O/c1-5-22(3)7-6-19-15(18-2)23-8-10-24(11-9-23)16-20-12-13(17)14(21-16)25-4/h12H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide?
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 414.35 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 109459734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).