5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one

C15H20N4O2S — CID 119400818

IUPAC5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCC(=O)N3CCNCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H20N4O2S/c1-9-10(2)22-15-13(9)14(21)17-11(18-15)3-4-12(20)19-7-5-16-6-8-19/h16H,3-8H2,1-2H3,(H,17,18,21)
InChIKeyAKYPSKMCJQYAIK-UHFFFAOYSA-N
MW320.42 g/mol
LogP0.97
Rot. Bonds3

About 5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 119400818) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID119400818
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCC(=O)N3CCNCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H20N4O2S/c1-9-10(2)22-15-13(9)14(21)17-11(18-15)3-4-12(20)19-7-5-16-6-8-19/h16H,3-8H2,1-2H3,(H,17,18,21)
InChIKeyAKYPSKMCJQYAIK-UHFFFAOYSA-N
XLogP0.97
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethyl-2-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119577132
2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 75418821
2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 119631641
5,6-dimethyl-2-[[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 75493246
2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43156208
2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47993878
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 829354
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120654805
3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid
CID 64918600
2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650
5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110750

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 119400818) is 5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CCC(=O)N3CCNCC3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AKYPSKMCJQYAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-9-10(2)22-15-13(9)14(21)17-11(18-15)3-4-12(20)19-7-5-16-6-8-19/h16H,3-8H2,1-2H3,(H,17,18,21).
What are the key properties of 5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 320.42 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 119400818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).