N-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide

C18H22N8 — CID 46889214

IUPACN-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide
SMILESN#CN/C(=N\CCCN1CCN(c2ncccn2)CC1)c1ccncc1
InChIInChI=1S/C18H22N8/c19-15-24-17(16-3-8-20-9-4-16)21-7-2-10-25-11-13-26(14-12-25)18-22-5-1-6-23-18/h1,3-6,8-9H,2,7,10-14H2,(H,21,24)
InChIKeyHUJGLUATIHCVBB-UHFFFAOYSA-N
MW350.43 g/mol
LogP0.90
Rot. Bonds6

About N-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide

N-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide (PubChem CID 46889214) has the molecular formula C18H22N8 and a molecular weight of 350.43 g/mol. Its IUPAC name is N-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide
PubChem CID46889214
Molecular FormulaC18H22N8
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC NameN-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide
SMILESN#CN/C(=N\CCCN1CCN(c2ncccn2)CC1)c1ccncc1
InChIInChI=1S/C18H22N8/c19-15-24-17(16-3-8-20-9-4-16)21-7-2-10-25-11-13-26(14-12-25)18-22-5-1-6-23-18/h1,3-6,8-9H,2,7,10-14H2,(H,21,24)
InChIKeyHUJGLUATIHCVBB-UHFFFAOYSA-N
XLogP0.90
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide?
The IUPAC name of N-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide (CID 46889214) is N-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide.
What is the SMILES notation for N-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide?
The canonical SMILES for N-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide is N#CN/C(=N\CCCN1CCN(c2ncccn2)CC1)c1ccncc1.
What is the InChIKey of N-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide?
The InChIKey is HUJGLUATIHCVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8/c19-15-24-17(16-3-8-20-9-4-16)21-7-2-10-25-11-13-26(14-12-25)18-22-5-1-6-23-18/h1,3-6,8-9H,2,7,10-14H2,(H,21,24).
What are the key properties of N-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide?
N-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide has a molecular weight of 350.43 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboximidamide is sourced from PubChem (CID 46889214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).