2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C18H29N7O — CID 111868396

IUPAC2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC1CC1)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H29N7O/c1-2-19-17(23-14-15-4-5-15)20-9-6-16(26)24-10-12-25(13-11-24)18-21-7-3-8-22-18/h3,7-8,15H,2,4-6,9-14H2,1H3,(H2,19,20,23)
InChIKeyUUBGZWDEHPASDL-UHFFFAOYSA-N
MW359.48 g/mol
LogP0.48
Rot. Bonds7

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

2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111868396) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111868396
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC1CC1)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H29N7O/c1-2-19-17(23-14-15-4-5-15)20-9-6-16(26)24-10-12-25(13-11-24)18-21-7-3-8-22-18/h3,7-8,15H,2,4-6,9-14H2,1H3,(H2,19,20,23)
InChIKeyUUBGZWDEHPASDL-UHFFFAOYSA-N
XLogP0.48
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 50.48
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

2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111868024
2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111868023
2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111238806
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111246989
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111954728
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111320061
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111876685
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111715083
1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856825
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111021627
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111649150
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111717902

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111868396) is 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CC1CC1)NCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is UUBGZWDEHPASDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-2-19-17(23-14-15-4-5-15)20-9-6-16(26)24-10-12-25(13-11-24)18-21-7-3-8-22-18/h3,7-8,15H,2,4-6,9-14H2,1H3,(H2,19,20,23).
What are the key properties of 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 359.48 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111868396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).