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

C20H30N8 — CID 111194092

IUPAC1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CCN1CCN(c2ncccn2)CC1)NCCc1ccccn1
InChIInChI=1S/C20H30N8/c1-2-21-19(23-11-7-18-6-3-4-8-22-18)24-12-13-27-14-16-28(17-15-27)20-25-9-5-10-26-20/h3-6,8-10H,2,7,11-17H2,1H3,(H2,21,23,24)
InChIKeyXTIHGWIQWKJTCI-UHFFFAOYSA-N
MW382.52 g/mol
LogP0.79
Rot. Bonds8

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

1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111194092) has the molecular formula C20H30N8 and a molecular weight of 382.52 g/mol. Its IUPAC name is 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
PubChem CID111194092
Molecular FormulaC20H30N8
Molecular Weight382.52 g/mol
Exact Mass382.26
IUPAC Name1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CCN1CCN(c2ncccn2)CC1)NCCc1ccccn1
InChIInChI=1S/C20H30N8/c1-2-21-19(23-11-7-18-6-3-4-8-22-18)24-12-13-27-14-16-28(17-15-27)20-25-9-5-10-26-20/h3-6,8-10H,2,7,11-17H2,1H3,(H2,21,23,24)
InChIKeyXTIHGWIQWKJTCI-UHFFFAOYSA-N
XLogP0.79
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 50.79
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-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111135008
1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111062124
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111169830
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1-ethyl-2-(5-piperidin-1-ylpentyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111781964
1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191718
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111933247
1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 136921962
1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111124903
1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111043415
1-ethyl-3-pentyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111129216
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111353439

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (CID 111194092) is 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is CCN/C(=N\CCN1CCN(c2ncccn2)CC1)NCCc1ccccn1.
What is the InChIKey of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is XTIHGWIQWKJTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8/c1-2-21-19(23-11-7-18-6-3-4-8-22-18)24-12-13-27-14-16-28(17-15-27)20-25-9-5-10-26-20/h3-6,8-10H,2,7,11-17H2,1H3,(H2,21,23,24).
What are the key properties of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 382.52 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111194092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).