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

C18H27N9O — CID 111956509

IUPAC2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ncccn2)CC1)NCc1ccnn1C
InChIInChI=1S/C18H27N9O/c1-19-17(23-14-15-4-9-24-25(15)2)20-8-5-16(28)26-10-12-27(13-11-26)18-21-6-3-7-22-18/h3-4,6-7,9H,5,8,10-14H2,1-2H3,(H2,19,20,23)
InChIKeyLGOBZXFOPDFBHR-UHFFFAOYSA-N
MW385.48 g/mol
LogP-0.39
Rot. Bonds6

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

2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111956509) has the molecular formula C18H27N9O and a molecular weight of 385.48 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111956509
Molecular FormulaC18H27N9O
Molecular Weight385.48 g/mol
Exact Mass385.23
IUPAC Name2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ncccn2)CC1)NCc1ccnn1C
InChIInChI=1S/C18H27N9O/c1-19-17(23-14-15-4-9-24-25(15)2)20-8-5-16(28)26-10-12-27(13-11-26)18-21-6-3-7-22-18/h3-4,6-7,9H,5,8,10-14H2,1-2H3,(H2,19,20,23)
InChIKeyLGOBZXFOPDFBHR-UHFFFAOYSA-N
XLogP-0.39
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111955236
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111954728
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233422
1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110927945
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109430217
2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111179658
1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111224993
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111606006
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956180
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111865257
1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111608696
3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111956118

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111956509) is 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCCC(=O)N1CCN(c2ncccn2)CC1)NCc1ccnn1C.
What is the InChIKey of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is LGOBZXFOPDFBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N9O/c1-19-17(23-14-15-4-9-24-25(15)2)20-8-5-16(28)26-10-12-27(13-11-26)18-21-6-3-7-22-18/h3-4,6-7,9H,5,8,10-14H2,1-2H3,(H2,19,20,23).
What are the key properties of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 385.48 g/mol, XLogP of -0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111956509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).