2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one

C17H18BrN3O2S — CID 167888425

IUPAC2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(Br)cc(-c2nc3sc(C(C)(C)C)cc3c(=O)[nH]2)c(=O)n1C
InChIInChI=1S/C17H18BrN3O2S/c1-8-11(18)6-9(16(23)21(8)5)13-19-14(22)10-7-12(17(2,3)4)24-15(10)20-13/h6-7H,1-5H3,(H,19,20,22)
InChIKeyFDCGXNCSWHGQLH-UHFFFAOYSA-N
MW408.32 g/mol
LogP3.72
Rot. Bonds1

About 2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 167888425) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is 2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID167888425
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC Name2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(Br)cc(-c2nc3sc(C(C)(C)C)cc3c(=O)[nH]2)c(=O)n1C
InChIInChI=1S/C17H18BrN3O2S/c1-8-11(18)6-9(16(23)21(8)5)13-19-14(22)10-7-12(17(2,3)4)24-15(10)20-13/h6-7H,1-5H3,(H,19,20,22)
InChIKeyFDCGXNCSWHGQLH-UHFFFAOYSA-N
XLogP3.72
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 733723
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CID 866617
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CID 1631516
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CID 2053966
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CID 2053967
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CID 2053979
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CID 2059298
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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 167888425) is 2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(Br)cc(-c2nc3sc(C(C)(C)C)cc3c(=O)[nH]2)c(=O)n1C.
What is the InChIKey of 2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FDCGXNCSWHGQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c1-8-11(18)6-9(16(23)21(8)5)13-19-14(22)10-7-12(17(2,3)4)24-15(10)20-13/h6-7H,1-5H3,(H,19,20,22).
What are the key properties of 2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 408.32 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,6-dimethyl-2-oxo-3-pyridinyl)-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167888425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).