N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C20H28N6O — CID 111207836

IUPACN-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCOCc1ccc(CN/C(=N\C)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H28N6O/c1-3-27-16-18-7-5-17(6-8-18)15-24-19(21-2)25-11-13-26(14-12-25)20-22-9-4-10-23-20/h4-10H,3,11-16H2,1-2H3,(H,21,24)
InChIKeyKDHPDYGXMWGGBE-UHFFFAOYSA-N
MW368.49 g/mol
LogP1.91
Rot. Bonds6

About N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111207836) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111207836
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC NameN-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCOCc1ccc(CN/C(=N\C)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H28N6O/c1-3-27-16-18-7-5-17(6-8-18)15-24-19(21-2)25-11-13-26(14-12-25)20-22-9-4-10-23-20/h4-10H,3,11-16H2,1-2H3,(H,21,24)
InChIKeyKDHPDYGXMWGGBE-UHFFFAOYSA-N
XLogP1.91
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.91
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'}

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Related Compounds

N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111977350
N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205447
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205453
N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207469
N'-methyl-4-pyrimidin-2-yl-N-[(4-thiomorpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111206643
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206023
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206351
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207411
N-[[4-(ethoxymethyl)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111291155
N-[4-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide
CID 111207226
N-[[4-(ethoxymethyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111211979
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205148

Frequently Asked Questions

What is the IUPAC name of N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111207836) is N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCOCc1ccc(CN/C(=N\C)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is KDHPDYGXMWGGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-3-27-16-18-7-5-17(6-8-18)15-24-19(21-2)25-11-13-26(14-12-25)20-22-9-4-10-23-20/h4-10H,3,11-16H2,1-2H3,(H,21,24).
What are the key properties of N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 368.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111207836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).