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

C15H22BrF3N6O — CID 109459508

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C15H22BrF3N6O/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)
InChIKeyAYCFDNIEKXJQKN-UHFFFAOYSA-N
MW439.28 g/mol
LogP2.29
Rot. Bonds5

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

4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide (PubChem CID 109459508) has the molecular formula C15H22BrF3N6O and a molecular weight of 439.28 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
PubChem CID109459508
Molecular FormulaC15H22BrF3N6O
Molecular Weight439.28 g/mol
Exact Mass438.10
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C15H22BrF3N6O/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)
InChIKeyAYCFDNIEKXJQKN-UHFFFAOYSA-N
XLogP2.29
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 52.29
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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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?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide (CID 109459508) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide is CCN/C(=N\CCC(F)(F)F)N1CCN(c2ncc(Br)c(OC)n2)CC1.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The InChIKey is AYCFDNIEKXJQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF3N6O/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).
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide has a molecular weight of 439.28 g/mol, XLogP of 2.29, 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 is sourced from PubChem (CID 109459508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).