3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one

C12H15N3OS — CID 63795434

IUPAC3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one
SMILESCc1ccc(CNCCn2cnccc2=O)s1
InChIInChI=1S/C12H15N3OS/c1-10-2-3-11(17-10)8-13-6-7-15-9-14-5-4-12(15)16/h2-5,9,13H,6-8H2,1H3
InChIKeyCXQVFWPAMZDJEU-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.40
Rot. Bonds5

About 3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one

3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one (PubChem CID 63795434) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one
PubChem CID63795434
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one
SMILESCc1ccc(CNCCn2cnccc2=O)s1
InChIInChI=1S/C12H15N3OS/c1-10-2-3-11(17-10)8-13-6-7-15-9-14-5-4-12(15)16/h2-5,9,13H,6-8H2,1H3
InChIKeyCXQVFWPAMZDJEU-UHFFFAOYSA-N
XLogP1.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one (CID 63795434) is 3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one is Cc1ccc(CNCCn2cnccc2=O)s1.
What is the InChIKey of 3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one?
The InChIKey is CXQVFWPAMZDJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-10-2-3-11(17-10)8-13-6-7-15-9-14-5-4-12(15)16/h2-5,9,13H,6-8H2,1H3.
What are the key properties of 3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one?
3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one has a molecular weight of 249.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methylthiophen-2-yl)methylamino]ethyl]pyrimidin-4-one is sourced from PubChem (CID 63795434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).