[4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol

C14H18BrN3O — CID 123657973

IUPAC[4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol
SMILESOCC1C=CC1C1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C14H18BrN3O/c15-12-7-16-14(17-8-12)18-5-3-10(4-6-18)13-2-1-11(13)9-19/h1-2,7-8,10-11,13,19H,3-6,9H2
InChIKeyFYSUEXLZMFIPQL-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.25
Rot. Bonds3

About [4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol

[4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol (PubChem CID 123657973) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is [4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol.

Molecular Properties

Compound Name[4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol
PubChem CID123657973
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name[4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol
SMILESOCC1C=CC1C1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C14H18BrN3O/c15-12-7-16-14(17-8-12)18-5-3-10(4-6-18)13-2-1-11(13)9-19/h1-2,7-8,10-11,13,19H,3-6,9H2
InChIKeyFYSUEXLZMFIPQL-UHFFFAOYSA-N
XLogP2.25
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol?
The IUPAC name of [4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol (CID 123657973) is [4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol.
What is the SMILES notation for [4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol?
The canonical SMILES for [4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol is OCC1C=CC1C1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of [4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol?
The InChIKey is FYSUEXLZMFIPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c15-12-7-16-14(17-8-12)18-5-3-10(4-6-18)13-2-1-11(13)9-19/h1-2,7-8,10-11,13,19H,3-6,9H2.
What are the key properties of [4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol?
[4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol has a molecular weight of 324.22 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol is sourced from PubChem (CID 123657973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).