N-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C21H30N6O2 — CID 111207482

IUPACN-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCCOc1ccc(CN/C(=N/C)N2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C21H30N6O2/c1-4-14-29-18-7-6-17(15-19(18)28-3)16-25-20(22-2)26-10-12-27(13-11-26)21-23-8-5-9-24-21/h5-9,15H,4,10-14,16H2,1-3H3,(H,22,25)
InChIKeyVOJGCWCELIFYMA-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.17
Rot. Bonds7

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

N-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111207482) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111207482
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC NameN-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCCOc1ccc(CN/C(=N/C)N2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C21H30N6O2/c1-4-14-29-18-7-6-17(15-19(18)28-3)16-25-20(22-2)26-10-12-27(13-11-26)21-23-8-5-9-24-21/h5-9,15H,4,10-14,16H2,1-3H3,(H,22,25)
InChIKeyVOJGCWCELIFYMA-UHFFFAOYSA-N
XLogP2.17
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.17
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'}

Analyze N-[(3-methoxy-4-propoxyphenyl)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

N-[(4-methoxy-3-methylphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207995
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-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206808
N'-methyl-4-pyrimidin-2-yl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111205229
N'-methyl-4-pyrimidin-2-yl-N-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111207128
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207836
N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108949887
N-[(3-fluoro-4-methylphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206272
N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207122
N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221413
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-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111207482) is N-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCCOc1ccc(CN/C(=N/C)N2CCN(c3ncccn3)CC2)cc1OC.
What is the InChIKey of N-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is VOJGCWCELIFYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-4-14-29-18-7-6-17(15-19(18)28-3)16-25-20(22-2)26-10-12-27(13-11-26)21-23-8-5-9-24-21/h5-9,15H,4,10-14,16H2,1-3H3,(H,22,25).
What are the key properties of N-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 398.51 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111207482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).