2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one

C11H11ClN2OS — CID 135996612

IUPAC2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)[nH]c1=O
InChIInChI=1S/C11H11ClN2OS/c1-3-7-6(2)13-10(14-11(7)15)8-4-5-9(12)16-8/h4-5H,3H2,1-2H3,(H,13,14,15)
InChIKeyPRNWTFVEOGTIGK-UHFFFAOYSA-N
MW254.74 g/mol
LogP3.02
Rot. Bonds2

About 2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one

2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135996612) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135996612
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)[nH]c1=O
InChIInChI=1S/C11H11ClN2OS/c1-3-7-6(2)13-10(14-11(7)15)8-4-5-9(12)16-8/h4-5H,3H2,1-2H3,(H,13,14,15)
InChIKeyPRNWTFVEOGTIGK-UHFFFAOYSA-N
XLogP3.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one (CID 135996612) is 2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one is CCc1c(C)nc(-c2ccc(Cl)s2)[nH]c1=O.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is PRNWTFVEOGTIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c1-3-7-6(2)13-10(14-11(7)15)8-4-5-9(12)16-8/h4-5H,3H2,1-2H3,(H,13,14,15).
What are the key properties of 2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one?
2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 254.74 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135996612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).