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

C22H37N7O — CID 111608696

IUPAC1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCCC1CCCC1)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H37N7O/c1-23-21(24-11-5-4-9-19-7-2-3-8-19)25-14-10-20(30)28-15-17-29(18-16-28)22-26-12-6-13-27-22/h6,12-13,19H,2-5,7-11,14-18H2,1H3,(H2,23,24,25)
InChIKeyPKTUVLWKUBHUMK-UHFFFAOYSA-N
MW415.59 g/mol
LogP2.04
Rot. Bonds9

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

1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111608696) has the molecular formula C22H37N7O and a molecular weight of 415.59 g/mol. Its IUPAC name is 1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111608696
Molecular FormulaC22H37N7O
Molecular Weight415.59 g/mol
Exact Mass415.31
IUPAC Name1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCCC1CCCC1)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H37N7O/c1-23-21(24-11-5-4-9-19-7-2-3-8-19)25-14-10-20(30)28-15-17-29(18-16-28)22-26-12-6-13-27-22/h6,12-13,19H,2-5,7-11,14-18H2,1H3,(H2,23,24,25)
InChIKeyPKTUVLWKUBHUMK-UHFFFAOYSA-N
XLogP2.04
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 52.04
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

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111370433
1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111224993
tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886330
1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110927945
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111400982
2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111179658
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111645686
2-methyl-1-(4-methylcyclohexyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111257101
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111606006
2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111868396
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111956509
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233422

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111608696) is 1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(\NCCCCC1CCCC1)NCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is PKTUVLWKUBHUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O/c1-23-21(24-11-5-4-9-19-7-2-3-8-19)25-14-10-20(30)28-15-17-29(18-16-28)22-26-12-6-13-27-22/h6,12-13,19H,2-5,7-11,14-18H2,1H3,(H2,23,24,25).
What are the key properties of 1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 415.59 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111608696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).