2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one

C8H5BrN2OS — CID 43654636

IUPAC2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2cc(Br)cs2)[nH]1
InChIInChI=1S/C8H5BrN2OS/c9-5-3-6(13-4-5)8-10-2-1-7(12)11-8/h1-4H,(H,10,11,12)
InChIKeyHNAGRGNIBMQGLK-UHFFFAOYSA-N
MW257.11 g/mol
LogP2.26
Rot. Bonds1

About 2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one

2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one (PubChem CID 43654636) has the molecular formula C8H5BrN2OS and a molecular weight of 257.11 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one
PubChem CID43654636
Molecular FormulaC8H5BrN2OS
Molecular Weight257.11 g/mol
Exact Mass255.93
IUPAC Name2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2cc(Br)cs2)[nH]1
InChIInChI=1S/C8H5BrN2OS/c9-5-3-6(13-4-5)8-10-2-1-7(12)11-8/h1-4H,(H,10,11,12)
InChIKeyHNAGRGNIBMQGLK-UHFFFAOYSA-N
XLogP2.26
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one (CID 43654636) is 2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one is O=c1ccnc(-c2cc(Br)cs2)[nH]1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one?
The InChIKey is HNAGRGNIBMQGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2OS/c9-5-3-6(13-4-5)8-10-2-1-7(12)11-8/h1-4H,(H,10,11,12).
What are the key properties of 2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one?
2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one has a molecular weight of 257.11 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 43654636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).