4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide

C16H25BrN6O — CID 109459806

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCC1CC1)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C16H25BrN6O/c1-18-15(19-6-5-12-3-4-12)22-7-9-23(10-8-22)16-20-11-13(17)14(21-16)24-2/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyQVMXSXUQPNCYEV-UHFFFAOYSA-N
MW397.32 g/mol
LogP1.75
Rot. Bonds5

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide

4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 109459806) has the molecular formula C16H25BrN6O and a molecular weight of 397.32 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID109459806
Molecular FormulaC16H25BrN6O
Molecular Weight397.32 g/mol
Exact Mass396.13
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCC1CC1)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C16H25BrN6O/c1-18-15(19-6-5-12-3-4-12)22-7-9-23(10-8-22)16-20-11-13(17)14(21-16)24-2/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyQVMXSXUQPNCYEV-UHFFFAOYSA-N
XLogP1.75
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459675
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxy-2-methylpropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459473
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 109459734
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-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109459853
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'-methyl-N-[3-(2-methylpropoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109459611
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-methyloxetan-3-yl)methyl]piperazine-1-carboximidamide
CID 109459808
4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-diethylpiperazine-1-carboximidamide
CID 109459644
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 109459738

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide (CID 109459806) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCCC1CC1)N1CCN(c2ncc(Br)c(OC)n2)CC1.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is QVMXSXUQPNCYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN6O/c1-18-15(19-6-5-12-3-4-12)22-7-9-23(10-8-22)16-20-11-13(17)14(21-16)24-2/h11-12H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide?
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 397.32 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 109459806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).