4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

C16H18ClFN2O2S — CID 155563727

IUPAC4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCOC(c1nc(SC(C)C)[nH]c(=O)c1C)c1c(F)cccc1Cl
InChIInChI=1S/C16H18ClFN2O2S/c1-8(2)23-16-19-13(9(3)15(21)20-16)14(22-4)12-10(17)6-5-7-11(12)18/h5-8,14H,1-4H3,(H,19,20,21)
InChIKeyWGNZFFSMUHYABE-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.11
Rot. Bonds5

About 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 155563727) has the molecular formula C16H18ClFN2O2S and a molecular weight of 356.85 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID155563727
Molecular FormulaC16H18ClFN2O2S
Molecular Weight356.85 g/mol
Exact Mass356.08
IUPAC Name4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCOC(c1nc(SC(C)C)[nH]c(=O)c1C)c1c(F)cccc1Cl
InChIInChI=1S/C16H18ClFN2O2S/c1-8(2)23-16-19-13(9(3)15(21)20-16)14(22-4)12-10(17)6-5-7-11(12)18/h5-8,14H,1-4H3,(H,19,20,21)
InChIKeyWGNZFFSMUHYABE-UHFFFAOYSA-N
XLogP4.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 155563727) is 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is COC(c1nc(SC(C)C)[nH]c(=O)c1C)c1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is WGNZFFSMUHYABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O2S/c1-8(2)23-16-19-13(9(3)15(21)20-16)14(22-4)12-10(17)6-5-7-11(12)18/h5-8,14H,1-4H3,(H,19,20,21).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 356.85 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 155563727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).