4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine

C12H21N5 — CID 12840705

IUPAC4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine
SMILESNCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H21N5/c13-4-1-2-7-16-8-10-17(11-9-16)12-14-5-3-6-15-12/h3,5-6H,1-2,4,7-11,13H2
InChIKeyYDQAUSHJSHIVAD-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.34
Rot. Bonds5

About 4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine

4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine (PubChem CID 12840705) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine.

Molecular Properties

Compound Name4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine
PubChem CID12840705
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine
SMILESNCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H21N5/c13-4-1-2-7-16-8-10-17(11-9-16)12-14-5-3-6-15-12/h3,5-6H,1-2,4,7-11,13H2
InChIKeyYDQAUSHJSHIVAD-UHFFFAOYSA-N
XLogP0.34
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine?
The IUPAC name of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine (CID 12840705) is 4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine.
What is the SMILES notation for 4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine?
The canonical SMILES for 4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine is NCCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine?
The InChIKey is YDQAUSHJSHIVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c13-4-1-2-7-16-8-10-17(11-9-16)12-14-5-3-6-15-12/h3,5-6H,1-2,4,7-11,13H2.
What are the key properties of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine?
4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine is sourced from PubChem (CID 12840705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).