2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C13H12N2O3S — CID 860103

IUPAC2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C13H12N2O3S/c1-18-10-4-2-9(3-5-10)11(16)8-19-13-14-7-6-12(17)15-13/h2-7H,8H2,1H3,(H,14,15,17)
InChIKeyQNNAXIFUOIRDHX-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.75
Rot. Bonds5

About 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 860103) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID860103
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nccc(=O)[nH]2)cc1
InChIInChI=1S/C13H12N2O3S/c1-18-10-4-2-9(3-5-10)11(16)8-19-13-14-7-6-12(17)15-13/h2-7H,8H2,1H3,(H,14,15,17)
InChIKeyQNNAXIFUOIRDHX-UHFFFAOYSA-N
XLogP1.75
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 860103) is 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is COc1ccc(C(=O)CSc2nccc(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is QNNAXIFUOIRDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-10-4-2-9(3-5-10)11(16)8-19-13-14-7-6-12(17)15-13/h2-7H,8H2,1H3,(H,14,15,17).
What are the key properties of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 276.32 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 860103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).