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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Related Compounds

5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 55237238
3-[[2-(aminomethyl)-4-fluorophenyl]methyl]pyrimidin-4-one
CID 63769343
3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 54970141
4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione
CID 66084808
4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one
CID 79468005
3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 55206177
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one
CID 63206092
3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 107458679
4-fluoro-2-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 124707662
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one
CID 63770101
3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 63269968
[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
CID 54921940

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).