2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one

C16H20N2O2S — CID 135448681

IUPAC2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one
SMILESCCSc1nc(C)c(CCOc2cccc(C)c2)c(=O)[nH]1
InChIInChI=1S/C16H20N2O2S/c1-4-21-16-17-12(3)14(15(19)18-16)8-9-20-13-7-5-6-11(2)10-13/h5-7,10H,4,8-9H2,1-3H3,(H,17,18,19)
InChIKeyBLVQDJRAEQNSBQ-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.12
Rot. Bonds6

About 2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one

2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 135448681) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID135448681
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one
SMILESCCSc1nc(C)c(CCOc2cccc(C)c2)c(=O)[nH]1
InChIInChI=1S/C16H20N2O2S/c1-4-21-16-17-12(3)14(15(19)18-16)8-9-20-13-7-5-6-11(2)10-13/h5-7,10H,4,8-9H2,1-3H3,(H,17,18,19)
InChIKeyBLVQDJRAEQNSBQ-UHFFFAOYSA-N
XLogP3.12
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one (CID 135448681) is 2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one is CCSc1nc(C)c(CCOc2cccc(C)c2)c(=O)[nH]1.
What is the InChIKey of 2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is BLVQDJRAEQNSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-4-21-16-17-12(3)14(15(19)18-16)8-9-20-13-7-5-6-11(2)10-13/h5-7,10H,4,8-9H2,1-3H3,(H,17,18,19).
What are the key properties of 2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one?
2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 304.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-methyl-5-[2-(3-methylphenoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135448681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).