1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine

C22H31N7OS — CID 111373333

IUPAC1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ncccn2)CC1)NCCSc1ccccc1
InChIInChI=1S/C22H31N7OS/c1-2-23-21(25-13-18-31-19-7-4-3-5-8-19)24-12-9-20(30)28-14-16-29(17-15-28)22-26-10-6-11-27-22/h3-8,10-11H,2,9,12-18H2,1H3,(H2,23,24,25)
InChIKeyRTMHBEYMAQQTBY-UHFFFAOYSA-N
MW441.61 g/mol
LogP1.86
Rot. Bonds9

About 1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine

1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111373333) has the molecular formula C22H31N7OS and a molecular weight of 441.61 g/mol. Its IUPAC name is 1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111373333
Molecular FormulaC22H31N7OS
Molecular Weight441.61 g/mol
Exact Mass441.23
IUPAC Name1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ncccn2)CC1)NCCSc1ccccc1
InChIInChI=1S/C22H31N7OS/c1-2-23-21(25-13-18-31-19-7-4-3-5-8-19)24-12-9-20(30)28-14-16-29(17-15-28)22-26-10-6-11-27-22/h3-8,10-11H,2,9,12-18H2,1H3,(H2,23,24,25)
InChIKeyRTMHBEYMAQQTBY-UHFFFAOYSA-N
XLogP1.86
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 51.86
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372581
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111649150
2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111238806
1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127020
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111234543
1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135562
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110996572
2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111868396
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111246989
1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856825
1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111194852
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111717902

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine (CID 111373333) is 1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine is CCN/C(=N\CCC(=O)N1CCN(c2ncccn2)CC1)NCCSc1ccccc1.
What is the InChIKey of 1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is RTMHBEYMAQQTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7OS/c1-2-23-21(25-13-18-31-19-7-4-3-5-8-19)24-12-9-20(30)28-14-16-29(17-15-28)22-26-10-6-11-27-22/h3-8,10-11H,2,9,12-18H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 441.61 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111373333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).