5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one

C13H14N2O3S — CID 71204080

IUPAC5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
SMILESCOc1ccc(CSc2ncc(O)c(=O)n2C)cc1
InChIInChI=1S/C13H14N2O3S/c1-15-12(17)11(16)7-14-13(15)19-8-9-3-5-10(18-2)6-4-9/h3-7,16H,8H2,1-2H3
InChIKeyIGAQRIZYQSRJKR-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.79
Rot. Bonds4

About 5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one

5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one (PubChem CID 71204080) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
PubChem CID71204080
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
SMILESCOc1ccc(CSc2ncc(O)c(=O)n2C)cc1
InChIInChI=1S/C13H14N2O3S/c1-15-12(17)11(16)7-14-13(15)19-8-9-3-5-10(18-2)6-4-9/h3-7,16H,8H2,1-2H3
InChIKeyIGAQRIZYQSRJKR-UHFFFAOYSA-N
XLogP1.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
The IUPAC name of 5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one (CID 71204080) is 5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one is COc1ccc(CSc2ncc(O)c(=O)n2C)cc1.
What is the InChIKey of 5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
The InChIKey is IGAQRIZYQSRJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-15-12(17)11(16)7-14-13(15)19-8-9-3-5-10(18-2)6-4-9/h3-7,16H,8H2,1-2H3.
What are the key properties of 5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one has a molecular weight of 278.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 71204080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).