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

C19H32N8O — CID 111095916

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H32N8O/c1-2-25-10-3-5-16(25)15-24-18(20)21-9-6-17(28)26-11-13-27(14-12-26)19-22-7-4-8-23-19/h4,7-8,16H,2-3,5-6,9-15H2,1H3,(H3,20,21,24)
InChIKeyMDFUBGGIWVDKEU-UHFFFAOYSA-N
MW388.52 g/mol
LogP-0.10
Rot. Bonds7

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

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111095916) has the molecular formula C19H32N8O and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111095916
Molecular FormulaC19H32N8O
Molecular Weight388.52 g/mol
Exact Mass388.27
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H32N8O/c1-2-25-10-3-5-16(25)15-24-18(20)21-9-6-17(28)26-11-13-27(14-12-26)19-22-7-4-8-23-19/h4,7-8,16H,2-3,5-6,9-15H2,1H3,(H3,20,21,24)
InChIKeyMDFUBGGIWVDKEU-UHFFFAOYSA-N
XLogP-0.10
TPSA102.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 5-0.10
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-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111810744
2-(2-methoxyethyl)-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 110927938
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
CID 111098603
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024722
N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055632
N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 111075697
2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111868396
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111262927
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 40900290
ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111072946
1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111043928
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111095916) is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCN1CCCC1C/N=C(\N)NCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is MDFUBGGIWVDKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N8O/c1-2-25-10-3-5-16(25)15-24-18(20)21-9-6-17(28)26-11-13-27(14-12-26)19-22-7-4-8-23-19/h4,7-8,16H,2-3,5-6,9-15H2,1H3,(H3,20,21,24).
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 388.52 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111095916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).