5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C16H20N4O3S — CID 154879749

IUPAC5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCN(C(=O)C4CO4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H20N4O3S/c1-9-10(2)24-15-13(9)14(21)17-12(18-15)7-19-3-5-20(6-4-19)16(22)11-8-23-11/h11H,3-8H2,1-2H3,(H,17,18,21)
InChIKeyRLWRJJLPHWALHI-UHFFFAOYSA-N
MW348.43 g/mol
LogP0.64
Rot. Bonds3

About 5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 154879749) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID154879749
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCN(C(=O)C4CO4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H20N4O3S/c1-9-10(2)24-15-13(9)14(21)17-12(18-15)7-19-3-5-20(6-4-19)16(22)11-8-23-11/h11H,3-8H2,1-2H3,(H,17,18,21)
InChIKeyRLWRJJLPHWALHI-UHFFFAOYSA-N
XLogP0.64
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650
2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43156208
2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 9116227
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
5,6-dimethyl-2-[[4-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
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5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
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2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023267
5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55329711
2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 30145042
5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 9116225
2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 44523967
5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 119400818

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 154879749) is 5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CN3CCN(C(=O)C4CO4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RLWRJJLPHWALHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-9-10(2)24-15-13(9)14(21)17-12(18-15)7-19-3-5-20(6-4-19)16(22)11-8-23-11/h11H,3-8H2,1-2H3,(H,17,18,21).
What are the key properties of 5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 348.43 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 154879749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).