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

C12H11BrN4OS — CID 54910158

IUPAC2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Cn3cc(Br)cn3)[nH]c(=O)c2c1C
InChIInChI=1S/C12H11BrN4OS/c1-6-7(2)19-12-10(6)11(18)15-9(16-12)5-17-4-8(13)3-14-17/h3-4H,5H2,1-2H3,(H,15,16,18)
InChIKeyJUGZMSATAQWRLY-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.61
Rot. Bonds2

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

2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 54910158) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID54910158
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Cn3cc(Br)cn3)[nH]c(=O)c2c1C
InChIInChI=1S/C12H11BrN4OS/c1-6-7(2)19-12-10(6)11(18)15-9(16-12)5-17-4-8(13)3-14-17/h3-4H,5H2,1-2H3,(H,15,16,18)
InChIKeyJUGZMSATAQWRLY-UHFFFAOYSA-N
XLogP2.61
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 54910158) is 2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(Cn3cc(Br)cn3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JUGZMSATAQWRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-6-7(2)19-12-10(6)11(18)15-9(16-12)5-17-4-8(13)3-14-17/h3-4H,5H2,1-2H3,(H,15,16,18).
What are the key properties of 2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 339.22 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 54910158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).