1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

C21H30FN7O — CID 111684906

IUPAC1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(/NCCN1CCN(c2ncccn2)CC1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C21H30FN7O/c1-17(30-19-7-4-3-6-18(19)22)16-27-20(23-2)24-10-11-28-12-14-29(15-13-28)21-25-8-5-9-26-21/h3-9,17H,10-16H2,1-2H3,(H2,23,24,27)
InChIKeyXUVBDYNUPRVKQM-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.37
Rot. Bonds8

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

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111684906) has the molecular formula C21H30FN7O and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
PubChem CID111684906
Molecular FormulaC21H30FN7O
Molecular Weight415.52 g/mol
Exact Mass415.25
IUPAC Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(/NCCN1CCN(c2ncccn2)CC1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C21H30FN7O/c1-17(30-19-7-4-3-6-18(19)22)16-27-20(23-2)24-10-11-28-12-14-29(15-13-28)21-25-8-5-9-26-21/h3-9,17H,10-16H2,1-2H3,(H2,23,24,27)
InChIKeyXUVBDYNUPRVKQM-UHFFFAOYSA-N
XLogP1.37
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111684528
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111864764
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111684253
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111684435
2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 110977851
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111230461
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111685032
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494981
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111684171
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111678364
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111752742
1-butyl-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111150304

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (CID 111684906) is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is C/N=C(/NCCN1CCN(c2ncccn2)CC1)NCC(C)Oc1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is XUVBDYNUPRVKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN7O/c1-17(30-19-7-4-3-6-18(19)22)16-27-20(23-2)24-10-11-28-12-14-29(15-13-28)21-25-8-5-9-26-21/h3-9,17H,10-16H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 415.52 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111684906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).