5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one

C12H19FN4O2 — CID 80550922

IUPAC5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one
SMILESCCCC(c1nc(O)c(F)c(=O)[nH]1)N1CCNCC1
InChIInChI=1S/C12H19FN4O2/c1-2-3-8(17-6-4-14-5-7-17)10-15-11(18)9(13)12(19)16-10/h8,14H,2-7H2,1H3,(H2,15,16,18,19)
InChIKeyNCSMWLGHYDDPHX-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.36
Rot. Bonds4

About 5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one

5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one (PubChem CID 80550922) has the molecular formula C12H19FN4O2 and a molecular weight of 270.31 g/mol. Its IUPAC name is 5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one
PubChem CID80550922
Molecular FormulaC12H19FN4O2
Molecular Weight270.31 g/mol
Exact Mass270.15
IUPAC Name5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one
SMILESCCCC(c1nc(O)c(F)c(=O)[nH]1)N1CCNCC1
InChIInChI=1S/C12H19FN4O2/c1-2-3-8(17-6-4-14-5-7-17)10-15-11(18)9(13)12(19)16-10/h8,14H,2-7H2,1H3,(H2,15,16,18,19)
InChIKeyNCSMWLGHYDDPHX-UHFFFAOYSA-N
XLogP0.36
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one (CID 80550922) is 5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one is CCCC(c1nc(O)c(F)c(=O)[nH]1)N1CCNCC1.
What is the InChIKey of 5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one?
The InChIKey is NCSMWLGHYDDPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O2/c1-2-3-8(17-6-4-14-5-7-17)10-15-11(18)9(13)12(19)16-10/h8,14H,2-7H2,1H3,(H2,15,16,18,19).
What are the key properties of 5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one?
5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one has a molecular weight of 270.31 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-hydroxy-2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 80550922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).