tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide

C15H25IN6O2 — CID 119146782

IUPACtert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide
SMILESCC(C)(C)OC(=O)C/N=C(\N)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C15H24N6O2.HI/c1-15(2,3)23-12(22)11-19-13(16)20-7-9-21(10-8-20)14-17-5-4-6-18-14;/h4-6H,7-11H2,1-3H3,(H2,16,19);1H
InChIKeyIMEUIBZGUATMAC-UHFFFAOYSA-N
MW448.31 g/mol
LogP0.87
Rot. Bonds3

About tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide

tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide (PubChem CID 119146782) has the molecular formula C15H25IN6O2 and a molecular weight of 448.31 g/mol. Its IUPAC name is tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide
PubChem CID119146782
Molecular FormulaC15H25IN6O2
Molecular Weight448.31 g/mol
Exact Mass448.11
IUPAC Nametert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide
SMILESCC(C)(C)OC(=O)C/N=C(\N)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C15H24N6O2.HI/c1-15(2,3)23-12(22)11-19-13(16)20-7-9-21(10-8-20)14-17-5-4-6-18-14;/h4-6H,7-11H2,1-3H3,(H2,16,19);1H
InChIKeyIMEUIBZGUATMAC-UHFFFAOYSA-N
XLogP0.87
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N-propan-2-ylacetamide
CID 119117614
tert-butyl 2-[[amino(morpholin-4-yl)methylidene]amino]acetate;hydroiodide
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tert-butyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate
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N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
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N-[2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide
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tert-butyl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
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N'-[[1-(difluoromethyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120662409
N'-[(1-methylsulfanylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120605910
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide?
The IUPAC name of tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide (CID 119146782) is tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide is CC(C)(C)OC(=O)C/N=C(\N)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide?
The InChIKey is IMEUIBZGUATMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2.HI/c1-15(2,3)23-12(22)11-19-13(16)20-7-9-21(10-8-20)14-17-5-4-6-18-14;/h4-6H,7-11H2,1-3H3,(H2,16,19);1H.
What are the key properties of tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide?
tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide has a molecular weight of 448.31 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide is sourced from PubChem (CID 119146782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).