4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

C16H20N2O3S — CID 135435935

IUPAC4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCOc2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C16H20N2O3S/c1-11(2)21-14-6-4-13(5-7-14)20-8-9-22-16-17-12(3)10-15(19)18-16/h4-7,10-11H,8-9H2,1-3H3,(H,17,18,19)
InChIKeyLGXZHFDEVHNYNR-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.04
Rot. Bonds7

About 4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135435935) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135435935
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCOc2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C16H20N2O3S/c1-11(2)21-14-6-4-13(5-7-14)20-8-9-22-16-17-12(3)10-15(19)18-16/h4-7,10-11H,8-9H2,1-3H3,(H,17,18,19)
InChIKeyLGXZHFDEVHNYNR-UHFFFAOYSA-N
XLogP3.04
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (CID 135435935) is 4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCCOc2ccc(OC(C)C)cc2)n1.
What is the InChIKey of 4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is LGXZHFDEVHNYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-11(2)21-14-6-4-13(5-7-14)20-8-9-22-16-17-12(3)10-15(19)18-16/h4-7,10-11H,8-9H2,1-3H3,(H,17,18,19).
What are the key properties of 4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 320.41 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135435935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).