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

C15H16N2O2S — CID 135433170

IUPAC2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C15H16N2O2S/c1-3-11-4-6-12(7-5-11)13(18)9-20-15-16-10(2)8-14(19)17-15/h4-8H,3,9H2,1-2H3,(H,16,17,19)
InChIKeyPNLBLVFGFWOTCI-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.62
Rot. Bonds5

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

2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135433170) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135433170
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C15H16N2O2S/c1-3-11-4-6-12(7-5-11)13(18)9-20-15-16-10(2)8-14(19)17-15/h4-8H,3,9H2,1-2H3,(H,16,17,19)
InChIKeyPNLBLVFGFWOTCI-UHFFFAOYSA-N
XLogP2.62
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135433170) is 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is CCc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is PNLBLVFGFWOTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-3-11-4-6-12(7-5-11)13(18)9-20-15-16-10(2)8-14(19)17-15/h4-8H,3,9H2,1-2H3,(H,16,17,19).
What are the key properties of 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 288.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135433170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).