1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one

C16H16N2O3 — CID 63206004

IUPAC1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CCOc2ccc(C#CCO)cc2)c1
InChIInChI=1S/C16H16N2O3/c1-13-11-17-16(20)18(12-13)8-10-21-15-6-4-14(5-7-15)3-2-9-19/h4-7,11-12,19H,8-10H2,1H3
InChIKeyOVWDAVQSPRZHIO-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.97
Rot. Bonds4

About 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one

1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one (PubChem CID 63206004) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one
PubChem CID63206004
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CCOc2ccc(C#CCO)cc2)c1
InChIInChI=1S/C16H16N2O3/c1-13-11-17-16(20)18(12-13)8-10-21-15-6-4-14(5-7-15)3-2-9-19/h4-7,11-12,19H,8-10H2,1H3
InChIKeyOVWDAVQSPRZHIO-UHFFFAOYSA-N
XLogP0.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide
CID 63206440
1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one
CID 63206045
3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid
CID 63205932
2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one
CID 62849793
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one
CID 63206047
1-[2-[2-(aminomethyl)phenoxy]ethyl]-5-methylpyrimidin-2-one
CID 63206169
4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol
CID 62351286
1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one
CID 104680297
3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol
CID 54956139
3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 103537583
3-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 54970283
3-[4-(ethoxymethoxy)phenyl]prop-2-yn-1-ol
CID 65369709

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one (CID 63206004) is 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one is Cc1cnc(=O)n(CCOc2ccc(C#CCO)cc2)c1.
What is the InChIKey of 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one?
The InChIKey is OVWDAVQSPRZHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-13-11-17-16(20)18(12-13)8-10-21-15-6-4-14(5-7-15)3-2-9-19/h4-7,11-12,19H,8-10H2,1H3.
What are the key properties of 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one?
1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one has a molecular weight of 284.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 63206004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).