N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C16H28N6O — CID 111206490

IUPACN'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCOC(C)C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H28N6O/c1-14(2)23-13-5-8-18-15(17-3)21-9-11-22(12-10-21)16-19-6-4-7-20-16/h4,6-7,14H,5,8-13H2,1-3H3,(H,17,18)
InChIKeyODGWRZKCSKHKFY-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.99
Rot. Bonds6

About N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111206490) has the molecular formula C16H28N6O and a molecular weight of 320.44 g/mol. Its IUPAC name is N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111206490
Molecular FormulaC16H28N6O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC NameN'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCOC(C)C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H28N6O/c1-14(2)23-13-5-8-18-15(17-3)21-9-11-22(12-10-21)16-19-6-4-7-20-16/h4,6-7,14H,5,8-13H2,1-3H3,(H,17,18)
InChIKeyODGWRZKCSKHKFY-UHFFFAOYSA-N
XLogP0.99
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dipropylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208170
N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205742
N'-methyl-N-(3-pyrazol-1-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206750
methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111205803
N'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206915
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206858
N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207070
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207263
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206857
N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide
CID 111206154
N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207069
N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207635

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111206490) is N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCCCOC(C)C)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is ODGWRZKCSKHKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O/c1-14(2)23-13-5-8-18-15(17-3)21-9-11-22(12-10-21)16-19-6-4-7-20-16/h4,6-7,14H,5,8-13H2,1-3H3,(H,17,18).
What are the key properties of N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 320.44 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111206490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).