3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one

C12H11N3OS — CID 63770091

IUPAC3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one
SMILESNCC#Cc1ccc(Cn2cnccc2=O)s1
InChIInChI=1S/C12H11N3OS/c13-6-1-2-10-3-4-11(17-10)8-15-9-14-7-5-12(15)16/h3-5,7,9H,6,8,13H2
InChIKeyWJBHKFMLXBEYDE-UHFFFAOYSA-N
MW245.31 g/mol
LogP0.66
Rot. Bonds2

About 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one

3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one (PubChem CID 63770091) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one
PubChem CID63770091
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one
SMILESNCC#Cc1ccc(Cn2cnccc2=O)s1
InChIInChI=1S/C12H11N3OS/c13-6-1-2-10-3-4-11(17-10)8-15-9-14-7-5-12(15)16/h3-5,7,9H,6,8,13H2
InChIKeyWJBHKFMLXBEYDE-UHFFFAOYSA-N
XLogP0.66
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 50.66
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-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one (CID 63770091) is 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one is NCC#Cc1ccc(Cn2cnccc2=O)s1.
What is the InChIKey of 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one?
The InChIKey is WJBHKFMLXBEYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c13-6-1-2-10-3-4-11(17-10)8-15-9-14-7-5-12(15)16/h3-5,7,9H,6,8,13H2.
What are the key properties of 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one?
3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one has a molecular weight of 245.31 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 63770091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).