2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one

C9H13FN4O2 — CID 80550667

IUPAC2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCCNCC2)nc(O)c1F
InChIInChI=1S/C9H13FN4O2/c10-6-7(15)12-9(13-8(6)16)14-4-1-2-11-3-5-14/h11H,1-5H2,(H2,12,13,15,16)
InChIKeyQONOKRMNOZYHRQ-UHFFFAOYSA-N
MW228.23 g/mol
LogP-0.59
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one

2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 80550667) has the molecular formula C9H13FN4O2 and a molecular weight of 228.23 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one
PubChem CID80550667
Molecular FormulaC9H13FN4O2
Molecular Weight228.23 g/mol
Exact Mass228.10
IUPAC Name2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCCNCC2)nc(O)c1F
InChIInChI=1S/C9H13FN4O2/c10-6-7(15)12-9(13-8(6)16)14-4-1-2-11-3-5-14/h11H,1-5H2,(H2,12,13,15,16)
InChIKeyQONOKRMNOZYHRQ-UHFFFAOYSA-N
XLogP-0.59
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one (CID 80550667) is 2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]c(N2CCCNCC2)nc(O)c1F.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is QONOKRMNOZYHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O2/c10-6-7(15)12-9(13-8(6)16)14-4-1-2-11-3-5-14/h11H,1-5H2,(H2,12,13,15,16).
What are the key properties of 2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one?
2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 228.23 g/mol, XLogP of -0.59, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-5-fluoro-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 80550667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).