5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one

C11H10Cl2N2OS — CID 114582972

IUPAC5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one
SMILESCCc1ccc(Cn2cnc(Cl)c(Cl)c2=O)s1
InChIInChI=1S/C11H10Cl2N2OS/c1-2-7-3-4-8(17-7)5-15-6-14-10(13)9(12)11(15)16/h3-4,6H,2,5H2,1H3
InChIKeyKJUUVESOELZLOE-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.22
Rot. Bonds3

About 5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one

5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one (PubChem CID 114582972) has the molecular formula C11H10Cl2N2OS and a molecular weight of 289.19 g/mol. Its IUPAC name is 5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one
PubChem CID114582972
Molecular FormulaC11H10Cl2N2OS
Molecular Weight289.19 g/mol
Exact Mass287.99
IUPAC Name5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one
SMILESCCc1ccc(Cn2cnc(Cl)c(Cl)c2=O)s1
InChIInChI=1S/C11H10Cl2N2OS/c1-2-7-3-4-8(17-7)5-15-6-14-10(13)9(12)11(15)16/h3-4,6H,2,5H2,1H3
InChIKeyKJUUVESOELZLOE-UHFFFAOYSA-N
XLogP3.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one (CID 114582972) is 5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one is CCc1ccc(Cn2cnc(Cl)c(Cl)c2=O)s1.
What is the InChIKey of 5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one?
The InChIKey is KJUUVESOELZLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2OS/c1-2-7-3-4-8(17-7)5-15-6-14-10(13)9(12)11(15)16/h3-4,6H,2,5H2,1H3.
What are the key properties of 5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one?
5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one has a molecular weight of 289.19 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114582972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).