2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C13H14N2O2S — CID 135438809

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H14N2O2S/c1-9-7-12(16)15-13(14-9)18-8-10-3-5-11(17-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeyXMFWHLZTTUUQHL-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.38
Rot. Bonds4

About 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135438809) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135438809
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H14N2O2S/c1-9-7-12(16)15-13(14-9)18-8-10-3-5-11(17-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeyXMFWHLZTTUUQHL-UHFFFAOYSA-N
XLogP2.38
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135438809) is 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is COc1ccc(CSc2nc(C)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is XMFWHLZTTUUQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-7-12(16)15-13(14-9)18-8-10-3-5-11(17-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 262.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135438809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).