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

C17H20ClN3O2S — CID 6602659

IUPAC2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride
SMILESCCOc1ccc(NC2=NCCC(=O)N2Cc2cccs2)cc1.Cl
InChIInChI=1S/C17H19N3O2S.ClH/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);1H
InChIKeyLNHZNWZFEDGAJR-UHFFFAOYSA-N
MW365.89 g/mol
LogP3.77
Rot. Bonds5

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

2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride (PubChem CID 6602659) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride
PubChem CID6602659
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride
SMILESCCOc1ccc(NC2=NCCC(=O)N2Cc2cccs2)cc1.Cl
InChIInChI=1S/C17H19N3O2S.ClH/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);1H
InChIKeyLNHZNWZFEDGAJR-UHFFFAOYSA-N
XLogP3.77
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 53.77
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;hydrochloride?
The IUPAC name of 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride (CID 6602659) is 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride.
What is the SMILES notation for 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride?
The canonical SMILES for 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride is CCOc1ccc(NC2=NCCC(=O)N2Cc2cccs2)cc1.Cl.
What is the InChIKey of 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride?
The InChIKey is LNHZNWZFEDGAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S.ClH/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);1H.
What are the key properties of 2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride?
2-(4-ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one;hydrochloride has a molecular weight of 365.89 g/mol, XLogP of 3.77, 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;hydrochloride is sourced from PubChem (CID 6602659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).