2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide

C13H21ClN6O — CID 105369063

IUPAC2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide
SMILESCCCC(C(N)=NO)N1CCN(c2ncncc2Cl)CC1
InChIInChI=1S/C13H21ClN6O/c1-2-3-11(12(15)18-21)19-4-6-20(7-5-19)13-10(14)8-16-9-17-13/h8-9,11,21H,2-7H2,1H3,(H2,15,18)
InChIKeyPYSZOQROWLJMEA-UHFFFAOYSA-N
MW312.81 g/mol
LogP1.17
Rot. Bonds5

About 2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide

2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide (PubChem CID 105369063) has the molecular formula C13H21ClN6O and a molecular weight of 312.81 g/mol. Its IUPAC name is 2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide.

Molecular Properties

Compound Name2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide
PubChem CID105369063
Molecular FormulaC13H21ClN6O
Molecular Weight312.81 g/mol
Exact Mass312.15
IUPAC Name2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide
SMILESCCCC(C(N)=NO)N1CCN(c2ncncc2Cl)CC1
InChIInChI=1S/C13H21ClN6O/c1-2-3-11(12(15)18-21)19-4-6-20(7-5-19)13-10(14)8-16-9-17-13/h8-9,11,21H,2-7H2,1H3,(H2,15,18)
InChIKeyPYSZOQROWLJMEA-UHFFFAOYSA-N
XLogP1.17
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.81
LogP ≤ 51.17
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide?
The IUPAC name of 2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide (CID 105369063) is 2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide.
What is the SMILES notation for 2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide?
The canonical SMILES for 2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide is CCCC(C(N)=NO)N1CCN(c2ncncc2Cl)CC1.
What is the InChIKey of 2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide?
The InChIKey is PYSZOQROWLJMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN6O/c1-2-3-11(12(15)18-21)19-4-6-20(7-5-19)13-10(14)8-16-9-17-13/h8-9,11,21H,2-7H2,1H3,(H2,15,18).
What are the key properties of 2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide?
2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide has a molecular weight of 312.81 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypentanimidamide is sourced from PubChem (CID 105369063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).