methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide

C18H31IN6O2 — CID 111205803

IUPACmethyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
SMILESC/N=C(\NCCCCCCC(=O)OC)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C18H30N6O2.HI/c1-19-17(20-9-6-4-3-5-8-16(25)26-2)23-12-14-24(15-13-23)18-21-10-7-11-22-18;/h7,10-11H,3-6,8-9,12-15H2,1-2H3,(H,19,20);1H
InChIKeyUPRUGFARLHEART-UHFFFAOYSA-N
MW490.39 g/mol
LogP1.92
Rot. Bonds8

About methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide

methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111205803) has the molecular formula C18H31IN6O2 and a molecular weight of 490.39 g/mol. Its IUPAC name is methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
PubChem CID111205803
Molecular FormulaC18H31IN6O2
Molecular Weight490.39 g/mol
Exact Mass490.16
IUPAC Namemethyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
SMILESC/N=C(\NCCCCCCC(=O)OC)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C18H30N6O2.HI/c1-19-17(20-9-6-4-3-5-8-16(25)26-2)23-12-14-24(15-13-23)18-21-10-7-11-22-18;/h7,10-11H,3-6,8-9,12-15H2,1-2H3,(H,19,20);1H
InChIKeyUPRUGFARLHEART-UHFFFAOYSA-N
XLogP1.92
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 51.92
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'}

Analyze methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide with MolForge

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Related Compounds

methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111219674
methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate
CID 9053685
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206857
methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 111186660
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206858
N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
CID 111205704
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207263
methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
CID 111207595
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
methyl 5-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 110959728
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111206186

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide (CID 111205803) is methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide is C/N=C(\NCCCCCCC(=O)OC)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is UPRUGFARLHEART-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2.HI/c1-19-17(20-9-6-4-3-5-8-16(25)26-2)23-12-14-24(15-13-23)18-21-10-7-11-22-18;/h7,10-11H,3-6,8-9,12-15H2,1-2H3,(H,19,20);1H.
What are the key properties of methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111205803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).