4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide

C15H24BrFN6O — CID 109459680

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCF)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C15H24BrFN6O/c1-3-18-14(19-6-4-5-17)22-7-9-23(10-8-22)15-20-11-12(16)13(21-15)24-2/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyIEXRNCLXTSTUHC-UHFFFAOYSA-N
MW403.30 g/mol
LogP1.69
Rot. Bonds6

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide

4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide (PubChem CID 109459680) has the molecular formula C15H24BrFN6O and a molecular weight of 403.30 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide
PubChem CID109459680
Molecular FormulaC15H24BrFN6O
Molecular Weight403.30 g/mol
Exact Mass402.12
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCF)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C15H24BrFN6O/c1-3-18-14(19-6-4-5-17)22-7-9-23(10-8-22)15-20-11-12(16)13(21-15)24-2/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyIEXRNCLXTSTUHC-UHFFFAOYSA-N
XLogP1.69
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide (CID 109459680) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide is CCN/C(=N\CCCF)N1CCN(c2ncc(Br)c(OC)n2)CC1.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide?
The InChIKey is IEXRNCLXTSTUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrFN6O/c1-3-18-14(19-6-4-5-17)22-7-9-23(10-8-22)15-20-11-12(16)13(21-15)24-2/h11H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide?
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide has a molecular weight of 403.30 g/mol, XLogP of 1.69, 6 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-ethyl-N'-(3-fluoropropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 109459680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).