4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide

C18H30BrN7O — CID 109459746

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(C)C1)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C18H30BrN7O/c1-4-20-17(21-11-14-5-6-24(2)13-14)25-7-9-26(10-8-25)18-22-12-15(19)16(23-18)27-3/h12,14H,4-11,13H2,1-3H3,(H,20,21)
InChIKeyUGWKZPVCCRFXCE-UHFFFAOYSA-N
MW440.39 g/mol
LogP1.29
Rot. Bonds5

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide

4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 109459746) has the molecular formula C18H30BrN7O and a molecular weight of 440.39 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID109459746
Molecular FormulaC18H30BrN7O
Molecular Weight440.39 g/mol
Exact Mass439.17
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(C)C1)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C18H30BrN7O/c1-4-20-17(21-11-14-5-6-24(2)13-14)25-7-9-26(10-8-25)18-22-12-15(19)16(23-18)27-3/h12,14H,4-11,13H2,1-3H3,(H,20,21)
InChIKeyUGWKZPVCCRFXCE-UHFFFAOYSA-N
XLogP1.29
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 51.29
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,N'-diethylpiperazine-1-carboximidamide
CID 109459644
2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 109459580
methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109459705
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide
CID 109459686
methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 109459515
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
2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043193
4-(2-chlorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111177382
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-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 109459734
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-butoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459483

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide (CID 109459746) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide is CCN/C(=N\CC1CCN(C)C1)N1CCN(c2ncc(Br)c(OC)n2)CC1.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is UGWKZPVCCRFXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrN7O/c1-4-20-17(21-11-14-5-6-24(2)13-14)25-7-9-26(10-8-25)18-22-12-15(19)16(23-18)27-3/h12,14H,4-11,13H2,1-3H3,(H,20,21).
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide?
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 440.39 g/mol, XLogP of 1.29, 5 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-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109459746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).