1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one

C15H13FN2O2 — CID 63206047

IUPAC1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(Cc2ccc(F)c(C#CCO)c2)c1
InChIInChI=1S/C15H13FN2O2/c1-11-8-17-15(20)18(9-11)10-12-4-5-14(16)13(7-12)3-2-6-19/h4-5,7-9,19H,6,10H2,1H3
InChIKeyOUQGWQOHWPPCOO-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.08
Rot. Bonds2

About 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one

1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one (PubChem CID 63206047) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one
PubChem CID63206047
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(Cc2ccc(F)c(C#CCO)c2)c1
InChIInChI=1S/C15H13FN2O2/c1-11-8-17-15(20)18(9-11)10-12-4-5-14(16)13(7-12)3-2-6-19/h4-5,7-9,19H,6,10H2,1H3
InChIKeyOUQGWQOHWPPCOO-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'}

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Related Compounds

1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one
CID 62963417
3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310530
2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one
CID 62924245
3-[2-fluoro-5-[(5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76987080
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one
CID 63206092
4-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione
CID 66084809
1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one
CID 63206045
1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one
CID 65489922
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54969749
1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one
CID 63205795
1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one
CID 63206004
1-[(2-amino-4-chlorophenyl)methyl]-5-methylpyrimidin-2-one
CID 63206023

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one (CID 63206047) is 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one is Cc1cnc(=O)n(Cc2ccc(F)c(C#CCO)c2)c1.
What is the InChIKey of 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one?
The InChIKey is OUQGWQOHWPPCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c1-11-8-17-15(20)18(9-11)10-12-4-5-14(16)13(7-12)3-2-6-19/h4-5,7-9,19H,6,10H2,1H3.
What are the key properties of 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one?
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-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 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 63206047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).