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

C19H26IN7O — CID 111095879

IUPAC1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCC(=O)N2CCN(c3ncccn3)CC2)cc1.I
InChIInChI=1S/C19H25N7O.HI/c1-15-3-5-16(6-4-15)24-18(20)21-10-7-17(27)25-11-13-26(14-12-25)19-22-8-2-9-23-19;/h2-6,8-9H,7,10-14H2,1H3,(H3,20,21,24);1H
InChIKeyRPIUICBRGMQIER-UHFFFAOYSA-N
MW495.37 g/mol
LogP1.87
Rot. Bonds5

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

1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111095879) has the molecular formula C19H26IN7O and a molecular weight of 495.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111095879
Molecular FormulaC19H26IN7O
Molecular Weight495.37 g/mol
Exact Mass495.12
IUPAC Name1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCC(=O)N2CCN(c3ncccn3)CC2)cc1.I
InChIInChI=1S/C19H25N7O.HI/c1-15-3-5-16(6-4-15)24-18(20)21-10-7-17(27)25-11-13-26(14-12-25)19-22-8-2-9-23-19;/h2-6,8-9H,7,10-14H2,1H3,(H3,20,21,24);1H
InChIKeyRPIUICBRGMQIER-UHFFFAOYSA-N
XLogP1.87
TPSA99.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 51.87
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

2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110927943
2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111092215
2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1-phenylguanidine
CID 110916862
2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4803568
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-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111092202
1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 26758333
1-(3-chloro-4-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111092217
2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine
CID 111098585
1-(3-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111092164
1-(4-ethylphenyl)-2-(3-oxo-3-piperidin-1-ylpropyl)guanidine
CID 111054657

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111095879) is 1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCC(=O)N2CCN(c3ncccn3)CC2)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is RPIUICBRGMQIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O.HI/c1-15-3-5-16(6-4-15)24-18(20)21-10-7-17(27)25-11-13-26(14-12-25)19-22-8-2-9-23-19;/h2-6,8-9H,7,10-14H2,1H3,(H3,20,21,24);1H.
What are the key properties of 1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 495.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111095879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).