N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C18H32IN7 — CID 111205979

IUPACN'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN1CCCC(C)C1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C18H31N7.HI/c1-16-5-3-9-23(15-16)10-8-22-17(19-2)24-11-13-25(14-12-24)18-20-6-4-7-21-18;/h4,6-7,16H,3,5,8-15H2,1-2H3,(H,19,22);1H
InChIKeyHFQPVTFAOZKLSP-UHFFFAOYSA-N
MW473.41 g/mol
LogP1.52
Rot. Bonds4

About N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111205979) has the molecular formula C18H32IN7 and a molecular weight of 473.41 g/mol. Its IUPAC name is N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111205979
Molecular FormulaC18H32IN7
Molecular Weight473.41 g/mol
Exact Mass473.18
IUPAC NameN'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN1CCCC(C)C1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C18H31N7.HI/c1-16-5-3-9-23(15-16)10-8-22-17(19-2)24-11-13-25(14-12-24)18-20-6-4-7-21-18;/h4,6-7,16H,3,5,8-15H2,1-2H3,(H,19,22);1H
InChIKeyHFQPVTFAOZKLSP-UHFFFAOYSA-N
XLogP1.52
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 51.52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207468
N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111722748
N'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111733988
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442968
N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111302462
N',3,5-trimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111154583
N-(cyclopropylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205321
N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207635
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111206186
N'-methyl-N-[(4-methylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205460
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743082
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206857

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111205979) is N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCN1CCCC(C)C1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is HFQPVTFAOZKLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7.HI/c1-16-5-3-9-23(15-16)10-8-22-17(19-2)24-11-13-25(14-12-24)18-20-6-4-7-21-18;/h4,6-7,16H,3,5,8-15H2,1-2H3,(H,19,22);1H.
What are the key properties of N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 473.41 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111205979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).