N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C18H32IN7O — CID 111206857

IUPACN'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C18H31N7O.HI/c1-19-17(20-5-2-3-8-23-13-15-26-16-14-23)24-9-11-25(12-10-24)18-21-6-4-7-22-18;/h4,6-7H,2-3,5,8-16H2,1H3,(H,19,20);1H
InChIKeyOBNMOJIBDNHCOS-UHFFFAOYSA-N
MW489.41 g/mol
LogP0.90
Rot. Bonds6

About N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111206857) has the molecular formula C18H32IN7O and a molecular weight of 489.41 g/mol. Its IUPAC name is N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111206857
Molecular FormulaC18H32IN7O
Molecular Weight489.41 g/mol
Exact Mass489.17
IUPAC NameN'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C18H31N7O.HI/c1-19-17(20-5-2-3-8-23-13-15-26-16-14-23)24-9-11-25(12-10-24)18-21-6-4-7-22-18;/h4,6-7H,2-3,5,8-16H2,1H3,(H,19,20);1H
InChIKeyOBNMOJIBDNHCOS-UHFFFAOYSA-N
XLogP0.90
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206858
4-(2-hydroxyphenyl)-N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111186234
N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206615
methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111205803
N',3,5-trimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111154583
4-benzyl-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 110959679
N'-methyl-N-(3-pyrazol-1-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206750
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111264280
N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207179
N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111302462
N-[3-(dipropylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208170
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111264281

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111206857) is N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCN1CCOCC1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is OBNMOJIBDNHCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O.HI/c1-19-17(20-5-2-3-8-23-13-15-26-16-14-23)24-9-11-25(12-10-24)18-21-6-4-7-22-18;/h4,6-7H,2-3,5,8-16H2,1H3,(H,19,20);1H.
What are the key properties of N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 489.41 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111206857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).