2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one

C16H20N2O2S — CID 135476960

IUPAC2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1ccccc1OCCSc1nc(C(C)C)cc(=O)[nH]1
InChIInChI=1S/C16H20N2O2S/c1-11(2)13-10-15(19)18-16(17-13)21-9-8-20-14-7-5-4-6-12(14)3/h4-7,10-11H,8-9H2,1-3H3,(H,17,18,19)
InChIKeyAHVINQCCOLWRLK-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.37
Rot. Bonds6

About 2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one

2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135476960) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135476960
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1ccccc1OCCSc1nc(C(C)C)cc(=O)[nH]1
InChIInChI=1S/C16H20N2O2S/c1-11(2)13-10-15(19)18-16(17-13)21-9-8-20-14-7-5-4-6-12(14)3/h4-7,10-11H,8-9H2,1-3H3,(H,17,18,19)
InChIKeyAHVINQCCOLWRLK-UHFFFAOYSA-N
XLogP3.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one (CID 135476960) is 2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one is Cc1ccccc1OCCSc1nc(C(C)C)cc(=O)[nH]1.
What is the InChIKey of 2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is AHVINQCCOLWRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11(2)13-10-15(19)18-16(17-13)21-9-8-20-14-7-5-4-6-12(14)3/h4-7,10-11H,8-9H2,1-3H3,(H,17,18,19).
What are the key properties of 2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one?
2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 304.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenoxy)ethylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135476960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).