2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C17H23N3O3S — CID 75418821

IUPAC2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCC(=O)N3CCOCC3(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C17H23N3O3S/c1-10-11(2)24-16-14(10)15(22)18-12(19-16)5-6-13(21)20-7-8-23-9-17(20,3)4/h5-9H2,1-4H3,(H,18,19,22)
InChIKeyLJFIRIGXCCHIMU-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.17
Rot. Bonds3

About 2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 75418821) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID75418821
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCC(=O)N3CCOCC3(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C17H23N3O3S/c1-10-11(2)24-16-14(10)15(22)18-12(19-16)5-6-13(21)20-7-8-23-9-17(20,3)4/h5-9H2,1-4H3,(H,18,19,22)
InChIKeyLJFIRIGXCCHIMU-UHFFFAOYSA-N
XLogP2.17
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 75418821) is 2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CCC(=O)N3CCOCC3(C)C)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LJFIRIGXCCHIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-10-11(2)24-16-14(10)15(22)18-12(19-16)5-6-13(21)20-7-8-23-9-17(20,3)4/h5-9H2,1-4H3,(H,18,19,22).
What are the key properties of 2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 349.46 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 75418821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).