3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one

C14H11FN2O2 — CID 63770419

IUPAC3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1ccc(F)cc1C#CCO
InChIInChI=1S/C14H11FN2O2/c15-13-4-3-12(11(8-13)2-1-7-18)9-17-10-16-6-5-14(17)19/h3-6,8,10,18H,7,9H2
InChIKeyNNYHMMLLIQAIKD-UHFFFAOYSA-N
MW258.25 g/mol
LogP0.77
Rot. Bonds2

About 3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one

3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 63770419) has the molecular formula C14H11FN2O2 and a molecular weight of 258.25 g/mol. Its IUPAC name is 3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one
PubChem CID63770419
Molecular FormulaC14H11FN2O2
Molecular Weight258.25 g/mol
Exact Mass258.08
IUPAC Name3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1ccc(F)cc1C#CCO
InChIInChI=1S/C14H11FN2O2/c15-13-4-3-12(11(8-13)2-1-7-18)9-17-10-16-6-5-14(17)19/h3-6,8,10,18H,7,9H2
InChIKeyNNYHMMLLIQAIKD-UHFFFAOYSA-N
XLogP0.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one (CID 63770419) is 3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one is O=c1ccncn1Cc1ccc(F)cc1C#CCO.
What is the InChIKey of 3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is NNYHMMLLIQAIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2/c15-13-4-3-12(11(8-13)2-1-7-18)9-17-10-16-6-5-14(17)19/h3-6,8,10,18H,7,9H2.
What are the key properties of 3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one?
3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 258.25 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 63770419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).