2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C24H32N8O — CID 111592089

IUPAC2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(c2ncccn2)CC1)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C24H32N8O/c1-19-5-7-20(8-6-19)22-30-21(18-33-22)17-29-23(25-2)26-11-4-12-31-13-15-32(16-14-31)24-27-9-3-10-28-24/h3,5-10,18H,4,11-17H2,1-2H3,(H2,25,26,29)
InChIKeyLGTWLUDYLOKFRF-UHFFFAOYSA-N
MW448.58 g/mol
LogP2.32
Rot. Bonds8

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

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111592089) has the molecular formula C24H32N8O and a molecular weight of 448.58 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111592089
Molecular FormulaC24H32N8O
Molecular Weight448.58 g/mol
Exact Mass448.27
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(c2ncccn2)CC1)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C24H32N8O/c1-19-5-7-20(8-6-19)22-30-21(18-33-22)17-29-23(25-2)26-11-4-12-31-13-15-32(16-14-31)24-27-9-3-10-28-24/h3,5-10,18H,4,11-17H2,1-2H3,(H2,25,26,29)
InChIKeyLGTWLUDYLOKFRF-UHFFFAOYSA-N
XLogP2.32
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111592088
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111592113
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590782
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109432182
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111232965
2-methyl-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940892
1-(3-methoxypropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591877
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111877646
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111553621
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553425
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111603813
2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111851567

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111592089) is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCN(c2ncccn2)CC1)NCc1coc(-c2ccc(C)cc2)n1.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is LGTWLUDYLOKFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O/c1-19-5-7-20(8-6-19)22-30-21(18-33-22)17-29-23(25-2)26-11-4-12-31-13-15-32(16-14-31)24-27-9-3-10-28-24/h3,5-10,18H,4,11-17H2,1-2H3,(H2,25,26,29).
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 448.58 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111592089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).