5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one

C11H11BrN2OS — CID 66309366

IUPAC5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one
SMILESCCc1ccc(Cn2cncc(Br)c2=O)s1
InChIInChI=1S/C11H11BrN2OS/c1-2-8-3-4-9(16-8)6-14-7-13-5-10(12)11(14)15/h3-5,7H,2,6H2,1H3
InChIKeyPTMIMGJCHKLISB-UHFFFAOYSA-N
MW299.19 g/mol
LogP2.68
Rot. Bonds3

About 5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one

5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one (PubChem CID 66309366) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is 5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one
PubChem CID66309366
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC Name5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one
SMILESCCc1ccc(Cn2cncc(Br)c2=O)s1
InChIInChI=1S/C11H11BrN2OS/c1-2-8-3-4-9(16-8)6-14-7-13-5-10(12)11(14)15/h3-5,7H,2,6H2,1H3
InChIKeyPTMIMGJCHKLISB-UHFFFAOYSA-N
XLogP2.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one (CID 66309366) is 5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one is CCc1ccc(Cn2cncc(Br)c2=O)s1.
What is the InChIKey of 5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one?
The InChIKey is PTMIMGJCHKLISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c1-2-8-3-4-9(16-8)6-14-7-13-5-10(12)11(14)15/h3-5,7H,2,6H2,1H3.
What are the key properties of 5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one?
5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one has a molecular weight of 299.19 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 66309366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).