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

C12H12N2O2S — CID 135682232

IUPAC4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(SC)n2)cc1
InChIInChI=1S/C12H12N2O2S/c1-16-9-5-3-8(4-6-9)10-7-11(15)14-12(13-10)17-2/h3-7H,1-2H3,(H,13,14,15)
InChIKeyJDDMAGOOHMLCJA-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.17
Rot. Bonds3

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

4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135682232) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135682232
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(SC)n2)cc1
InChIInChI=1S/C12H12N2O2S/c1-16-9-5-3-8(4-6-9)10-7-11(15)14-12(13-10)17-2/h3-7H,1-2H3,(H,13,14,15)
InChIKeyJDDMAGOOHMLCJA-UHFFFAOYSA-N
XLogP2.17
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135682232) is 4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one is COc1ccc(-c2cc(=O)[nH]c(SC)n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is JDDMAGOOHMLCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-16-9-5-3-8(4-6-9)10-7-11(15)14-12(13-10)17-2/h3-7H,1-2H3,(H,13,14,15).
What are the key properties of 4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 248.31 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135682232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).