4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal

C12H17FN4O — CID 15729899

IUPAC4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal
SMILESO=CCCCN1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C12H17FN4O/c13-11-9-14-12(15-10-11)17-6-4-16(5-7-17)3-1-2-8-18/h8-10H,1-7H2
InChIKeyFFKPBMJEJULEBB-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.72
Rot. Bonds5

About 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal

4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal (PubChem CID 15729899) has the molecular formula C12H17FN4O and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal.

Molecular Properties

Compound Name4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal
PubChem CID15729899
Molecular FormulaC12H17FN4O
Molecular Weight252.29 g/mol
Exact Mass252.14
IUPAC Name4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal
SMILESO=CCCCN1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C12H17FN4O/c13-11-9-14-12(15-10-11)17-6-4-16(5-7-17)3-1-2-8-18/h8-10H,1-7H2
InChIKeyFFKPBMJEJULEBB-UHFFFAOYSA-N
XLogP0.72
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal?
The IUPAC name of 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal (CID 15729899) is 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal.
What is the SMILES notation for 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal?
The canonical SMILES for 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal is O=CCCCN1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal?
The InChIKey is FFKPBMJEJULEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O/c13-11-9-14-12(15-10-11)17-6-4-16(5-7-17)3-1-2-8-18/h8-10H,1-7H2.
What are the key properties of 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal?
4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal has a molecular weight of 252.29 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanal is sourced from PubChem (CID 15729899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).