5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one

C9H7ClN2OS — CID 70527841

IUPAC5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one
SMILESO=c1ncc(Cl)c(Cc2cccs2)[nH]1
InChIInChI=1S/C9H7ClN2OS/c10-7-5-11-9(13)12-8(7)4-6-2-1-3-14-6/h1-3,5H,4H2,(H,11,12,13)
InChIKeyWWNAPJHCJOWXEQ-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.08
Rot. Bonds2

About 5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one

5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one (PubChem CID 70527841) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one
PubChem CID70527841
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one
SMILESO=c1ncc(Cl)c(Cc2cccs2)[nH]1
InChIInChI=1S/C9H7ClN2OS/c10-7-5-11-9(13)12-8(7)4-6-2-1-3-14-6/h1-3,5H,4H2,(H,11,12,13)
InChIKeyWWNAPJHCJOWXEQ-UHFFFAOYSA-N
XLogP2.08
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one?
The IUPAC name of 5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one (CID 70527841) is 5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one is O=c1ncc(Cl)c(Cc2cccs2)[nH]1.
What is the InChIKey of 5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one?
The InChIKey is WWNAPJHCJOWXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c10-7-5-11-9(13)12-8(7)4-6-2-1-3-14-6/h1-3,5H,4H2,(H,11,12,13).
What are the key properties of 5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one?
5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one has a molecular weight of 226.69 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 70527841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).