2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one

C17H19N3O2S — CID 653242

IUPAC2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one
SMILESCCOc1ccc(NC2=NCCC(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C17H19N3O2S/c1-2-22-14-7-5-13(6-8-14)19-17-18-10-9-16(21)20(17)12-15-4-3-11-23-15/h3-8,11H,2,9-10,12H2,1H3,(H,18,19)
InChIKeyCLSKJAJBVOXOLW-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.35
Rot. Bonds5

About 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one

2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one (PubChem CID 653242) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one.

Molecular Properties

Compound Name2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one
PubChem CID653242
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one
SMILESCCOc1ccc(NC2=NCCC(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C17H19N3O2S/c1-2-22-14-7-5-13(6-8-14)19-17-18-10-9-16(21)20(17)12-15-4-3-11-23-15/h3-8,11H,2,9-10,12H2,1H3,(H,18,19)
InChIKeyCLSKJAJBVOXOLW-UHFFFAOYSA-N
XLogP3.35
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one?
The IUPAC name of 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one (CID 653242) is 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one.
What is the SMILES notation for 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one?
The canonical SMILES for 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one is CCOc1ccc(NC2=NCCC(=O)N2Cc2cccs2)cc1.
What is the InChIKey of 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one?
The InChIKey is CLSKJAJBVOXOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-2-22-14-7-5-13(6-8-14)19-17-18-10-9-16(21)20(17)12-15-4-3-11-23-15/h3-8,11H,2,9-10,12H2,1H3,(H,18,19).
What are the key properties of 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one?
2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one has a molecular weight of 329.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one is sourced from PubChem (CID 653242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).