2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide

C18H24IN7O — CID 110927943

IUPAC2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide
SMILESI.N/C(=N\CCC(=O)N1CCN(c2ncccn2)CC1)Nc1ccccc1
InChIInChI=1S/C18H23N7O.HI/c19-17(23-15-5-2-1-3-6-15)20-10-7-16(26)24-11-13-25(14-12-24)18-21-8-4-9-22-18;/h1-6,8-9H,7,10-14H2,(H3,19,20,23);1H
InChIKeyUNFCAAXKKRZSJP-UHFFFAOYSA-N
MW481.34 g/mol
LogP1.56
Rot. Bonds5

About 2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide

2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide (PubChem CID 110927943) has the molecular formula C18H24IN7O and a molecular weight of 481.34 g/mol. Its IUPAC name is 2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide
PubChem CID110927943
Molecular FormulaC18H24IN7O
Molecular Weight481.34 g/mol
Exact Mass481.11
IUPAC Name2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide
SMILESI.N/C(=N\CCC(=O)N1CCN(c2ncccn2)CC1)Nc1ccccc1
InChIInChI=1S/C18H23N7O.HI/c19-17(23-15-5-2-1-3-6-15)20-10-7-16(26)24-11-13-25(14-12-24)18-21-8-4-9-22-18;/h1-6,8-9H,7,10-14H2,(H3,19,20,23);1H
InChIKeyUNFCAAXKKRZSJP-UHFFFAOYSA-N
XLogP1.56
TPSA99.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
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

1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111095879
2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1-phenylguanidine
CID 110916862
2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111092215
1-(3-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111092164
2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111092202
1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111092098
2-(2-methoxyethyl)-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 110927938
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanyl-N-phenylacetamide
CID 39075960
1-(3-chloro-4-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111092217
N-phenyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109149397
1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127020
N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111092213

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide (CID 110927943) is 2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide is I.N/C(=N\CCC(=O)N1CCN(c2ncccn2)CC1)Nc1ccccc1.
What is the InChIKey of 2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide?
The InChIKey is UNFCAAXKKRZSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O.HI/c19-17(23-15-5-2-1-3-6-15)20-10-7-16(26)24-11-13-25(14-12-24)18-21-8-4-9-22-18;/h1-6,8-9H,7,10-14H2,(H3,19,20,23);1H.
What are the key properties of 2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide?
2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide has a molecular weight of 481.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 110927943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).