1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one

C15H14N2O2 — CID 54983182

IUPAC1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one
SMILESO=c1ncccn1Cc1ccc(C#CCCO)cc1
InChIInChI=1S/C15H14N2O2/c18-11-2-1-4-13-5-7-14(8-6-13)12-17-10-3-9-16-15(17)19/h3,5-10,18H,2,11-12H2
InChIKeyQYGHTTHNGMNDNQ-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.03
Rot. Bonds3

About 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one

1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one (PubChem CID 54983182) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one
PubChem CID54983182
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one
SMILESO=c1ncccn1Cc1ccc(C#CCCO)cc1
InChIInChI=1S/C15H14N2O2/c18-11-2-1-4-13-5-7-14(8-6-13)12-17-10-3-9-16-15(17)19/h3,5-10,18H,2,11-12H2
InChIKeyQYGHTTHNGMNDNQ-UHFFFAOYSA-N
XLogP1.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one?
The IUPAC name of 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one (CID 54983182) is 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one.
What is the SMILES notation for 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one?
The canonical SMILES for 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one is O=c1ncccn1Cc1ccc(C#CCCO)cc1.
What is the InChIKey of 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one?
The InChIKey is QYGHTTHNGMNDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c18-11-2-1-4-13-5-7-14(8-6-13)12-17-10-3-9-16-15(17)19/h3,5-10,18H,2,11-12H2.
What are the key properties of 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one?
1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one has a molecular weight of 254.29 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one is sourced from PubChem (CID 54983182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).