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

C20H28FN7 — CID 111232965

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(c2ncccn2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C20H28FN7/c1-22-19(26-16-17-4-6-18(21)7-5-17)23-10-3-11-27-12-14-28(15-13-27)20-24-8-2-9-25-20/h2,4-9H,3,10-16H2,1H3,(H2,22,23,26)
InChIKeyBEDBBZJLOQNHIJ-UHFFFAOYSA-N
MW385.49 g/mol
LogP1.49
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111232965) has the molecular formula C20H28FN7 and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111232965
Molecular FormulaC20H28FN7
Molecular Weight385.49 g/mol
Exact Mass385.24
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(c2ncccn2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C20H28FN7/c1-22-19(26-16-17-4-6-18(21)7-5-17)23-10-3-11-27-12-14-28(15-13-27)20-24-8-2-9-25-20/h2,4-9H,3,10-16H2,1H3,(H2,22,23,26)
InChIKeyBEDBBZJLOQNHIJ-UHFFFAOYSA-N
XLogP1.49
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111877646
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111230461
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111202478
2-methyl-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940892
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111845493
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111875956
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233422
2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111629150
2-methyl-1-(5-methylhexyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111580346
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111625644
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111603813
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-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111232965) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCN(c2ncccn2)CC1)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is BEDBBZJLOQNHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN7/c1-22-19(26-16-17-4-6-18(21)7-5-17)23-10-3-11-27-12-14-28(15-13-27)20-24-8-2-9-25-20/h2,4-9H,3,10-16H2,1H3,(H2,22,23,26).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 385.49 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111232965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).