[1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol

C10H16FN4O+ — CID 70976625

IUPAC[1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol
SMILESNc1ncc(F)c([N+]2(CO)CCCCC2)n1
InChIInChI=1S/C10H16FN4O/c11-8-6-13-10(12)14-9(8)15(7-16)4-2-1-3-5-15/h6,16H,1-5,7H2,(H2,12,13,14)/q+1
InChIKeyBPLXAXHOLQGAKP-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.64
Rot. Bonds2

About [1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol

[1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol (PubChem CID 70976625) has the molecular formula C10H16FN4O+ and a molecular weight of 227.26 g/mol. Its IUPAC name is [1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol.

Molecular Properties

Compound Name[1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol
PubChem CID70976625
Molecular FormulaC10H16FN4O+
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name[1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol
SMILESNc1ncc(F)c([N+]2(CO)CCCCC2)n1
InChIInChI=1S/C10H16FN4O/c11-8-6-13-10(12)14-9(8)15(7-16)4-2-1-3-5-15/h6,16H,1-5,7H2,(H2,12,13,14)/q+1
InChIKeyBPLXAXHOLQGAKP-UHFFFAOYSA-N
XLogP0.64
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol?
The IUPAC name of [1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol (CID 70976625) is [1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol.
What is the SMILES notation for [1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol?
The canonical SMILES for [1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol is Nc1ncc(F)c([N+]2(CO)CCCCC2)n1.
What is the InChIKey of [1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol?
The InChIKey is BPLXAXHOLQGAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN4O/c11-8-6-13-10(12)14-9(8)15(7-16)4-2-1-3-5-15/h6,16H,1-5,7H2,(H2,12,13,14)/q+1.
What are the key properties of [1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol?
[1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol has a molecular weight of 227.26 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-1-ium-1-yl]methanol is sourced from PubChem (CID 70976625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).