3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one

C15H13FN2O2 — CID 79710695

IUPAC3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2cc(F)cc(C#CCO)c2)cn1
InChIInChI=1S/C15H13FN2O2/c1-11-5-15(20)18(10-17-11)9-13-6-12(3-2-4-19)7-14(16)8-13/h5-8,10,19H,4,9H2,1H3
InChIKeyPAKMQEGBCMRCSF-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.08
Rot. Bonds2

About 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one

3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one (PubChem CID 79710695) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one
PubChem CID79710695
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2cc(F)cc(C#CCO)c2)cn1
InChIInChI=1S/C15H13FN2O2/c1-11-5-15(20)18(10-17-11)9-13-6-12(3-2-4-19)7-14(16)8-13/h5-8,10,19H,4,9H2,1H3
InChIKeyPAKMQEGBCMRCSF-UHFFFAOYSA-N
XLogP1.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one (CID 79710695) is 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(Cc2cc(F)cc(C#CCO)c2)cn1.
What is the InChIKey of 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one?
The InChIKey is PAKMQEGBCMRCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c1-11-5-15(20)18(10-17-11)9-13-6-12(3-2-4-19)7-14(16)8-13/h5-8,10,19H,4,9H2,1H3.
What are the key properties of 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one?
3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one has a molecular weight of 272.28 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 79710695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).