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

C20H36IN7 — CID 111207901

IUPACN-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCCCN1CCCCC1CN/C(=N\C)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H35N7.HI/c1-3-4-11-25-12-6-5-8-18(25)17-24-19(21-2)26-13-15-27(16-14-26)20-22-9-7-10-23-20;/h7,9-10,18H,3-6,8,11-17H2,1-2H3,(H,21,24);1H
InChIKeyPPSGVXRTUNQAJD-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.45
Rot. Bonds6

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

N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111207901) has the molecular formula C20H36IN7 and a molecular weight of 501.46 g/mol. Its IUPAC name is N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111207901
Molecular FormulaC20H36IN7
Molecular Weight501.46 g/mol
Exact Mass501.21
IUPAC NameN-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCCCN1CCCCC1CN/C(=N\C)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H35N7.HI/c1-3-4-11-25-12-6-5-8-18(25)17-24-19(21-2)26-13-15-27(16-14-26)20-22-9-7-10-23-20;/h7,9-10,18H,3-6,8,11-17H2,1-2H3,(H,21,24);1H
InChIKeyPPSGVXRTUNQAJD-UHFFFAOYSA-N
XLogP2.45
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.45
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-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206968
N-(cyclopropylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205321
N'-methyl-N-[(4-methylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205460
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205979
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221122
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111206186
1-[(1-butylpiperidin-2-yl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934796
N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450176
N-[3-(dipropylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208170
N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207635
1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962008
N'-methyl-N-(3-pyrazol-1-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206750

Frequently Asked Questions

What is the IUPAC name of N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111207901) is N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCCCN1CCCCC1CN/C(=N\C)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is PPSGVXRTUNQAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7.HI/c1-3-4-11-25-12-6-5-8-18(25)17-24-19(21-2)26-13-15-27(16-14-26)20-22-9-7-10-23-20;/h7,9-10,18H,3-6,8,11-17H2,1-2H3,(H,21,24);1H.
What are the key properties of N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111207901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).