1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

C16H29N7 — CID 111124903

IUPAC1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CCN1CCN(c2ncccn2)CC1)NC(C)C
InChIInChI=1S/C16H29N7/c1-4-17-15(21-14(2)3)18-8-9-22-10-12-23(13-11-22)16-19-6-5-7-20-16/h5-7,14H,4,8-13H2,1-3H3,(H2,17,18,21)
InChIKeyUNGMKSODEIKMDR-UHFFFAOYSA-N
MW319.46 g/mol
LogP0.56
Rot. Bonds6

About 1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111124903) has the molecular formula C16H29N7 and a molecular weight of 319.46 g/mol. Its IUPAC name is 1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
PubChem CID111124903
Molecular FormulaC16H29N7
Molecular Weight319.46 g/mol
Exact Mass319.25
IUPAC Name1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CCN1CCN(c2ncccn2)CC1)NC(C)C
InChIInChI=1S/C16H29N7/c1-4-17-15(21-14(2)3)18-8-9-22-10-12-23(13-11-22)16-19-6-5-7-20-16/h5-7,14H,4,8-13H2,1-3H3,(H2,17,18,21)
InChIKeyUNGMKSODEIKMDR-UHFFFAOYSA-N
XLogP0.56
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-(1-methoxypropan-2-yl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111237371
1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 136921962
1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127020
1-ethyl-3-(1-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110950121
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111194092
1-ethyl-3-pentyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111129216
1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111896016
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111169830
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111717863
1-ethyl-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111135008
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127254
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111209751

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (CID 111124903) is 1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is CCN/C(=N\CCN1CCN(c2ncccn2)CC1)NC(C)C.
What is the InChIKey of 1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is UNGMKSODEIKMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7/c1-4-17-15(21-14(2)3)18-8-9-22-10-12-23(13-11-22)16-19-6-5-7-20-16/h5-7,14H,4,8-13H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 319.46 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111124903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).