3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one

C13H12N2O2S — CID 63770101

IUPAC3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1cc(C#CCCO)cs1
InChIInChI=1S/C13H12N2O2S/c16-6-2-1-3-11-7-12(18-9-11)8-15-10-14-5-4-13(15)17/h4-5,7,9-10,16H,2,6,8H2
InChIKeyLVJJJZHDYHZXGW-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.09
Rot. Bonds3

About 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one

3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one (PubChem CID 63770101) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one
PubChem CID63770101
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1cc(C#CCCO)cs1
InChIInChI=1S/C13H12N2O2S/c16-6-2-1-3-11-7-12(18-9-11)8-15-10-14-5-4-13(15)17/h4-5,7,9-10,16H,2,6,8H2
InChIKeyLVJJJZHDYHZXGW-UHFFFAOYSA-N
XLogP1.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.09
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 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one (CID 63770101) is 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one is O=c1ccncn1Cc1cc(C#CCCO)cs1.
What is the InChIKey of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one?
The InChIKey is LVJJJZHDYHZXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-6-2-1-3-11-7-12(18-9-11)8-15-10-14-5-4-13(15)17/h4-5,7,9-10,16H,2,6,8H2.
What are the key properties of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one?
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one has a molecular weight of 260.32 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 63770101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).