1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one

C16H16N2O3 — CID 63206045

IUPAC1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one
SMILESCOc1ccc(C#CCO)cc1Cn1cc(C)cnc1=O
InChIInChI=1S/C16H16N2O3/c1-12-9-17-16(20)18(10-12)11-14-8-13(4-3-7-19)5-6-15(14)21-2/h5-6,8-10,19H,7,11H2,1-2H3
InChIKeyJQEPBOZDPOFQGT-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.95
Rot. Bonds3

About 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one

1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one (PubChem CID 63206045) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one
PubChem CID63206045
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one
SMILESCOc1ccc(C#CCO)cc1Cn1cc(C)cnc1=O
InChIInChI=1S/C16H16N2O3/c1-12-9-17-16(20)18(10-12)11-14-8-13(4-3-7-19)5-6-15(14)21-2/h5-6,8-10,19H,7,11H2,1-2H3
InChIKeyJQEPBOZDPOFQGT-UHFFFAOYSA-N
XLogP0.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one (CID 63206045) is 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one is COc1ccc(C#CCO)cc1Cn1cc(C)cnc1=O.
What is the InChIKey of 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one?
The InChIKey is JQEPBOZDPOFQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-12-9-17-16(20)18(10-12)11-14-8-13(4-3-7-19)5-6-15(14)21-2/h5-6,8-10,19H,7,11H2,1-2H3.
What are the key properties of 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one?
1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one has a molecular weight of 284.32 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 63206045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).