N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C24H29N7O2 — CID 111207122

IUPACN-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCOc1ccccc1Oc1ccc(CN/C(=N\C)N2CCN(c3ncccn3)CC2)cn1
InChIInChI=1S/C24H29N7O2/c1-3-32-20-7-4-5-8-21(20)33-22-10-9-19(17-28-22)18-29-23(25-2)30-13-15-31(16-14-30)24-26-11-6-12-27-24/h4-12,17H,3,13-16,18H2,1-2H3,(H,25,29)
InChIKeyOQDFNOSVJBPURG-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.96
Rot. Bonds7

About N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111207122) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111207122
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC NameN-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCOc1ccccc1Oc1ccc(CN/C(=N\C)N2CCN(c3ncccn3)CC2)cn1
InChIInChI=1S/C24H29N7O2/c1-3-32-20-7-4-5-8-21(20)33-22-10-9-19(17-28-22)18-29-23(25-2)30-13-15-31(16-14-30)24-26-11-6-12-27-24/h4-12,17H,3,13-16,18H2,1-2H3,(H,25,29)
InChIKeyOQDFNOSVJBPURG-UHFFFAOYSA-N
XLogP2.96
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960132
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207836
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206808
1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 110952298
N-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207482
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130625
N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962010
N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111977350
1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111152170
N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132859
N-[(4-methoxy-3-methylphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207995
N'-methyl-4-pyridin-2-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111220816

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111207122) is N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCOc1ccccc1Oc1ccc(CN/C(=N\C)N2CCN(c3ncccn3)CC2)cn1.
What is the InChIKey of N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is OQDFNOSVJBPURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-3-32-20-7-4-5-8-21(20)33-22-10-9-19(17-28-22)18-29-23(25-2)30-13-15-31(16-14-30)24-26-11-6-12-27-24/h4-12,17H,3,13-16,18H2,1-2H3,(H,25,29).
What are the key properties of N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 447.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111207122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).