2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one

C14H16N2O2S — CID 7338869

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one
SMILESCOc1cccc(CSc2nc(C)cc(=O)n2C)c1
InChIInChI=1S/C14H16N2O2S/c1-10-7-13(17)16(2)14(15-10)19-9-11-5-4-6-12(8-11)18-3/h4-8H,9H2,1-3H3
InChIKeyNRUFSDITTNLQNQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.39
Rot. Bonds4

About 2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one

2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one (PubChem CID 7338869) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one
PubChem CID7338869
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one
SMILESCOc1cccc(CSc2nc(C)cc(=O)n2C)c1
InChIInChI=1S/C14H16N2O2S/c1-10-7-13(17)16(2)14(15-10)19-9-11-5-4-6-12(8-11)18-3/h4-8H,9H2,1-3H3
InChIKeyNRUFSDITTNLQNQ-UHFFFAOYSA-N
XLogP2.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one (CID 7338869) is 2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one is COc1cccc(CSc2nc(C)cc(=O)n2C)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one?
The InChIKey is NRUFSDITTNLQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10-7-13(17)16(2)14(15-10)19-9-11-5-4-6-12(8-11)18-3/h4-8H,9H2,1-3H3.
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one?
2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one has a molecular weight of 276.36 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 7338869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).