3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C25H35N3O2S — CID 39109890

IUPAC3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCN(CC)Cc1nc2sc(C)c(C)c2c(=O)n1CCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H35N3O2S/c1-8-27(9-2)16-21-26-23-22(17(3)18(4)31-23)24(29)28(21)14-15-30-20-12-10-19(11-13-20)25(5,6)7/h10-13H,8-9,14-16H2,1-7H3
InChIKeyTUENYTZOVBUQSR-UHFFFAOYSA-N
MW441.64 g/mol
LogP5.29
Rot. Bonds8

About 3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 39109890) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID39109890
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC Name3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCN(CC)Cc1nc2sc(C)c(C)c2c(=O)n1CCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H35N3O2S/c1-8-27(9-2)16-21-26-23-22(17(3)18(4)31-23)24(29)28(21)14-15-30-20-12-10-19(11-13-20)25(5,6)7/h10-13H,8-9,14-16H2,1-7H3
InChIKeyTUENYTZOVBUQSR-UHFFFAOYSA-N
XLogP5.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(diethylaminomethyl)-5,6-dimethyl-3-(2-morpholin-4-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 39110398
3-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39112122
2-(diethylaminomethyl)-3-[2-(3-methylphenoxy)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28695079
3-[2-(4-tert-butylphenoxy)ethyl]-6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-one
CID 28692529
2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 17454576
ethyl 2-[[2-[2-(diethylaminomethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39110436
11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 171363171
5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one
CID 7731373
5,6-dimethyl-3-(2-naphthalen-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one
CID 46409402
N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23410121
N-ethyl-N-[[4-(4-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]ethanamine
CID 9280227
5,6-dimethyl-3-propyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39112036

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 39109890) is 3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCN(CC)Cc1nc2sc(C)c(C)c2c(=O)n1CCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is TUENYTZOVBUQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-8-27(9-2)16-21-26-23-22(17(3)18(4)31-23)24(29)28(21)14-15-30-20-12-10-19(11-13-20)25(5,6)7/h10-13H,8-9,14-16H2,1-7H3.
What are the key properties of 3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 441.64 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenoxy)ethyl]-2-(diethylaminomethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 39109890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).