N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C18H28N8 — CID 111205172

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCn1nc(C)cc1C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H28N8/c1-15-14-16(2)26(23-15)9-5-8-20-17(19-3)24-10-12-25(13-11-24)18-21-6-4-7-22-18/h4,6-7,14H,5,8-13H2,1-3H3,(H,19,20)
InChIKeyLIIHQPDZIHVYQH-UHFFFAOYSA-N
MW356.48 g/mol
LogP1.08
Rot. Bonds5

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111205172) has the molecular formula C18H28N8 and a molecular weight of 356.48 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111205172
Molecular FormulaC18H28N8
Molecular Weight356.48 g/mol
Exact Mass356.24
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCn1nc(C)cc1C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H28N8/c1-15-14-16(2)26(23-15)9-5-8-20-17(19-3)24-10-12-25(13-11-24)18-21-6-4-7-22-18/h4,6-7,14H,5,8-13H2,1-3H3,(H,19,20)
InChIKeyLIIHQPDZIHVYQH-UHFFFAOYSA-N
XLogP1.08
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242149
N'-methyl-N-(3-pyrazol-1-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206750
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206858
N-[3-(dipropylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208170
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206857
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207263
4-(2-hydroxyphenyl)-N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111186234
ethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 75371510
N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206490
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
N',3,5-trimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111154583
N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide
CID 111206154

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111205172) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCCCn1nc(C)cc1C)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is LIIHQPDZIHVYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8/c1-15-14-16(2)26(23-15)9-5-8-20-17(19-3)24-10-12-25(13-11-24)18-21-6-4-7-22-18/h4,6-7,14H,5,8-13H2,1-3H3,(H,19,20).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 356.48 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111205172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).