4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide

C15H23BrF3IN6O — CID 109459507

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(c2ncc(Br)c(OC)n2)CC1.I
InChIInChI=1S/C15H22BrF3N6O.HI/c1-3-20-13(21-5-4-15(17,18)19)24-6-8-25(9-7-24)14-22-10-11(16)12(23-14)26-2;/h10H,3-9H2,1-2H3,(H,20,21);1H
InChIKeyDHGIPVHTYSBPPA-UHFFFAOYSA-N
MW567.19 g/mol
LogP2.91
Rot. Bonds5

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide

4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109459507) has the molecular formula C15H23BrF3IN6O and a molecular weight of 567.19 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109459507
Molecular FormulaC15H23BrF3IN6O
Molecular Weight567.19 g/mol
Exact Mass566.01
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(c2ncc(Br)c(OC)n2)CC1.I
InChIInChI=1S/C15H22BrF3N6O.HI/c1-3-20-13(21-5-4-15(17,18)19)24-6-8-25(9-7-24)14-22-10-11(16)12(23-14)26-2;/h10H,3-9H2,1-2H3,(H,20,21);1H
InChIKeyDHGIPVHTYSBPPA-UHFFFAOYSA-N
XLogP2.91
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.19
LogP ≤ 52.91
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'}, {'alert_name': 'iodine', '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'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide (CID 109459507) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(F)(F)F)N1CCN(c2ncc(Br)c(OC)n2)CC1.I.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is DHGIPVHTYSBPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF3N6O.HI/c1-3-20-13(21-5-4-15(17,18)19)24-6-8-25(9-7-24)14-22-10-11(16)12(23-14)26-2;/h10H,3-9H2,1-2H3,(H,20,21);1H.
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 567.19 g/mol, XLogP of 2.91, 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-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109459507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).