2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one

C11H11BrN2O2S — CID 102842311

IUPAC2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(-c2cc(Br)c(C)s2)[nH]c1=O
InChIInChI=1S/C11H11BrN2O2S/c1-3-6-10(15)13-9(14-11(6)16)8-4-7(12)5(2)17-8/h4H,3H2,1-2H3,(H2,13,14,15,16)
InChIKeyMVSRCZPIOXRQMP-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.84
Rot. Bonds2

About 2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one

2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 102842311) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is 2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID102842311
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Name2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(-c2cc(Br)c(C)s2)[nH]c1=O
InChIInChI=1S/C11H11BrN2O2S/c1-3-6-10(15)13-9(14-11(6)16)8-4-7(12)5(2)17-8/h4H,3H2,1-2H3,(H2,13,14,15,16)
InChIKeyMVSRCZPIOXRQMP-UHFFFAOYSA-N
XLogP2.84
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (CID 102842311) is 2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one is CCc1c(O)nc(-c2cc(Br)c(C)s2)[nH]c1=O.
What is the InChIKey of 2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is MVSRCZPIOXRQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c1-3-6-10(15)13-9(14-11(6)16)8-4-7(12)5(2)17-8/h4H,3H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 315.19 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 102842311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).