2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one

C11H10BrClN2OS — CID 136964601

IUPAC2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(-c2cc(Br)c(Cl)s2)n1
InChIInChI=1S/C11H10BrClN2OS/c1-5(2)7-4-9(16)15-11(14-7)8-3-6(12)10(13)17-8/h3-5H,1-2H3,(H,14,15,16)
InChIKeyGCUAVBAJZDKVOT-UHFFFAOYSA-N
MW333.64 g/mol
LogP4.04
Rot. Bonds2

About 2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one

2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136964601) has the molecular formula C11H10BrClN2OS and a molecular weight of 333.64 g/mol. Its IUPAC name is 2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136964601
Molecular FormulaC11H10BrClN2OS
Molecular Weight333.64 g/mol
Exact Mass331.94
IUPAC Name2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(-c2cc(Br)c(Cl)s2)n1
InChIInChI=1S/C11H10BrClN2OS/c1-5(2)7-4-9(16)15-11(14-7)8-3-6(12)10(13)17-8/h3-5H,1-2H3,(H,14,15,16)
InChIKeyGCUAVBAJZDKVOT-UHFFFAOYSA-N
XLogP4.04
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.64
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one (CID 136964601) is 2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1cc(=O)[nH]c(-c2cc(Br)c(Cl)s2)n1.
What is the InChIKey of 2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is GCUAVBAJZDKVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2OS/c1-5(2)7-4-9(16)15-11(14-7)8-3-6(12)10(13)17-8/h3-5H,1-2H3,(H,14,15,16).
What are the key properties of 2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one?
2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 333.64 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136964601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).