5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one

C12H15N3OS — CID 114206275

IUPAC5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCCCNCc1cnc(-c2cccs2)[nH]c1=O
InChIInChI=1S/C12H15N3OS/c1-2-5-13-7-9-8-14-11(15-12(9)16)10-4-3-6-17-10/h3-4,6,8,13H,2,5,7H2,1H3,(H,14,15,16)
InChIKeyINILEENCXAKOKD-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.00
Rot. Bonds5

About 5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one

5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 114206275) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one
PubChem CID114206275
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCCCNCc1cnc(-c2cccs2)[nH]c1=O
InChIInChI=1S/C12H15N3OS/c1-2-5-13-7-9-8-14-11(15-12(9)16)10-4-3-6-17-10/h3-4,6,8,13H,2,5,7H2,1H3,(H,14,15,16)
InChIKeyINILEENCXAKOKD-UHFFFAOYSA-N
XLogP2.00
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one
CID 82446488
2-(1-ethoxyethyl)-5-(propylaminomethyl)-1H-pyrimidin-6-one
CID 114206258
N-[(3-thiophen-2-ylfuran-2-yl)methyl]propan-1-amine
CID 106886915
N-[(5-methoxy-2-thiophen-2-ylphenyl)methyl]propan-1-amine
CID 114077900
2-(4-methyl-6-oxo-2-thiophen-2-yl-1H-pyrimidin-5-yl)acetic acid
CID 135970682
2-(oxolan-3-yl)-5-(propylaminomethyl)-1H-pyrimidin-6-one
CID 114206270
3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine
CID 47185945
2-thiophen-2-yl-1H-imidazole-5-carboxylic acid
CID 62252826
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-6-oxo-2-thiophen-2-yl-1H-pyrimidine-5-carboxamide
CID 70774408
3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 54905369
5-(ethylaminomethyl)-2-(2-methylpyrimidin-4-yl)-1H-pyrimidin-6-one
CID 114206220
N-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine
CID 62757503

Frequently Asked Questions

What is the IUPAC name of 5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one (CID 114206275) is 5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one is CCCNCc1cnc(-c2cccs2)[nH]c1=O.
What is the InChIKey of 5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one?
The InChIKey is INILEENCXAKOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-2-5-13-7-9-8-14-11(15-12(9)16)10-4-3-6-17-10/h3-4,6,8,13H,2,5,7H2,1H3,(H,14,15,16).
What are the key properties of 5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one?
5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 249.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 114206275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).