4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide

C14H21BrF2N6O — CID 109459634

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(F)F)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C14H21BrF2N6O/c1-3-18-13(20-9-11(16)17)22-4-6-23(7-5-22)14-19-8-10(15)12(21-14)24-2/h8,11H,3-7,9H2,1-2H3,(H,18,20)
InChIKeyASTHOCFTIBRIMY-UHFFFAOYSA-N
MW407.26 g/mol
LogP1.60
Rot. Bonds5

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide

4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide (PubChem CID 109459634) has the molecular formula C14H21BrF2N6O and a molecular weight of 407.26 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide
PubChem CID109459634
Molecular FormulaC14H21BrF2N6O
Molecular Weight407.26 g/mol
Exact Mass406.09
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(F)F)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C14H21BrF2N6O/c1-3-18-13(20-9-11(16)17)22-4-6-23(7-5-22)14-19-8-10(15)12(21-14)24-2/h8,11H,3-7,9H2,1-2H3,(H,18,20)
InChIKeyASTHOCFTIBRIMY-UHFFFAOYSA-N
XLogP1.60
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 51.60
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'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide (CID 109459634) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\CC(F)F)N1CCN(c2ncc(Br)c(OC)n2)CC1.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide?
The InChIKey is ASTHOCFTIBRIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrF2N6O/c1-3-18-13(20-9-11(16)17)22-4-6-23(7-5-22)14-19-8-10(15)12(21-14)24-2/h8,11H,3-7,9H2,1-2H3,(H,18,20).
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide?
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide has a molecular weight of 407.26 g/mol, XLogP of 1.60, 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'-(2,2-difluoroethyl)-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 109459634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).