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

C21H31IN6O — CID 111206915

IUPACN'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCOCc1ccccc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C21H30N6O.HI/c1-22-20(23-10-5-6-17-28-18-19-8-3-2-4-9-19)26-13-15-27(16-14-26)21-24-11-7-12-25-21;/h2-4,7-9,11-12H,5-6,10,13-18H2,1H3,(H,22,23);1H
InChIKeyGDYHOUFJBIMWHN-UHFFFAOYSA-N
MW510.42 g/mol
LogP2.79
Rot. Bonds8

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

N'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111206915) has the molecular formula C21H31IN6O and a molecular weight of 510.42 g/mol. Its IUPAC name is N'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111206915
Molecular FormulaC21H31IN6O
Molecular Weight510.42 g/mol
Exact Mass510.16
IUPAC NameN'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCOCc1ccccc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C21H30N6O.HI/c1-22-20(23-10-5-6-17-28-18-19-8-3-2-4-9-19)26-13-15-27(16-14-26)21-24-11-7-12-25-21;/h2-4,7-9,11-12H,5-6,10,13-18H2,1H3,(H,22,23);1H
InChIKeyGDYHOUFJBIMWHN-UHFFFAOYSA-N
XLogP2.79
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 52.79
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205447
4-(4-methoxyphenyl)-N'-methyl-N-(4-phenylmethoxybutyl)piperazine-1-carboximidamide
CID 111242845
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207836
N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide
CID 111206154
N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206490
N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207635
methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111205803
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111205342
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206857
N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207069
N-(cyclopropylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205321
3-(2-methoxyethoxymethyl)-N'-methyl-N-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111206915) is N'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCOCc1ccccc1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is GDYHOUFJBIMWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O.HI/c1-22-20(23-10-5-6-17-28-18-19-8-3-2-4-9-19)26-13-15-27(16-14-26)21-24-11-7-12-25-21;/h2-4,7-9,11-12H,5-6,10,13-18H2,1H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111206915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).