2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C17H19N3O2S — CID 135777080

IUPAC2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCOc1ccc(CN(C)Cc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H19N3O2S/c1-3-22-13-6-4-12(5-7-13)10-20(2)11-15-18-14-8-9-23-16(14)17(21)19-15/h4-9H,3,10-11H2,1-2H3,(H,18,19,21)
InChIKeyJVXMLWZJMYTZKY-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.02
Rot. Bonds6

About 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135777080) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135777080
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCOc1ccc(CN(C)Cc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H19N3O2S/c1-3-22-13-6-4-12(5-7-13)10-20(2)11-15-18-14-8-9-23-16(14)17(21)19-15/h4-9H,3,10-11H2,1-2H3,(H,18,19,21)
InChIKeyJVXMLWZJMYTZKY-UHFFFAOYSA-N
XLogP3.02
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137303323
2-(4-fluorophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 135857925
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777082
N-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 135925187
2-[[methyl-[(2-propoxynaphthalen-1-yl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135687396
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
2-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136532006
2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136857776
2-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethoxy]acetic acid
CID 135985121
2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137225366
N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide
CID 135968758
2-amino-N-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethyl]acetamide
CID 135968768

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135777080) is 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CCOc1ccc(CN(C)Cc2nc3ccsc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is JVXMLWZJMYTZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-3-22-13-6-4-12(5-7-13)10-20(2)11-15-18-14-8-9-23-16(14)17(21)19-15/h4-9H,3,10-11H2,1-2H3,(H,18,19,21).
What are the key properties of 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 329.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135777080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).