N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C20H26F2N6O2 — CID 111206808

IUPACN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCOc1cc(CN/C(=N/C)N2CCN(c3ncccn3)CC2)ccc1OC(F)F
InChIInChI=1S/C20H26F2N6O2/c1-3-29-17-13-15(5-6-16(17)30-18(21)22)14-26-19(23-2)27-9-11-28(12-10-27)20-24-7-4-8-25-20/h4-8,13,18H,3,9-12,14H2,1-2H3,(H,23,26)
InChIKeyJFPFRRALKMMGEO-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.37
Rot. Bonds7

About N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111206808) has the molecular formula C20H26F2N6O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111206808
Molecular FormulaC20H26F2N6O2
Molecular Weight420.46 g/mol
Exact Mass420.21
IUPAC NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCOc1cc(CN/C(=N/C)N2CCN(c3ncccn3)CC2)ccc1OC(F)F
InChIInChI=1S/C20H26F2N6O2/c1-3-29-17-13-15(5-6-16(17)30-18(21)22)14-26-19(23-2)27-9-11-28(12-10-27)20-24-7-4-8-25-20/h4-8,13,18H,3,9-12,14H2,1-2H3,(H,23,26)
InChIKeyJFPFRRALKMMGEO-UHFFFAOYSA-N
XLogP2.37
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.37
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

N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184624
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 46486397
N-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207482
N-[(4-methoxy-3-methylphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207995
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207836
N-[(3-fluoro-4-methylphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206272
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301856
N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207122
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434007
N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111205746
N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130738
N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111977350

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111206808) is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCOc1cc(CN/C(=N/C)N2CCN(c3ncccn3)CC2)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is JFPFRRALKMMGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N6O2/c1-3-29-17-13-15(5-6-16(17)30-18(21)22)14-26-19(23-2)27-9-11-28(12-10-27)20-24-7-4-8-25-20/h4-8,13,18H,3,9-12,14H2,1-2H3,(H,23,26).
What are the key properties of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 420.46 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111206808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).