6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one

C13H14F2N2OS — CID 87908695

IUPAC6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one
SMILESCC1=C(C(C)c2c(F)cccc2F)NC(S)NC1=O
InChIInChI=1S/C13H14F2N2OS/c1-6(10-8(14)4-3-5-9(10)15)11-7(2)12(18)17-13(19)16-11/h3-6,13,16,19H,1-2H3,(H,17,18)
InChIKeyLNIFDJVJFHKDJC-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.28
Rot. Bonds2

About 6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one

6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one (PubChem CID 87908695) has the molecular formula C13H14F2N2OS and a molecular weight of 284.33 g/mol. Its IUPAC name is 6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one
PubChem CID87908695
Molecular FormulaC13H14F2N2OS
Molecular Weight284.33 g/mol
Exact Mass284.08
IUPAC Name6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one
SMILESCC1=C(C(C)c2c(F)cccc2F)NC(S)NC1=O
InChIInChI=1S/C13H14F2N2OS/c1-6(10-8(14)4-3-5-9(10)15)11-7(2)12(18)17-13(19)16-11/h3-6,13,16,19H,1-2H3,(H,17,18)
InChIKeyLNIFDJVJFHKDJC-UHFFFAOYSA-N
XLogP2.28
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one?
The IUPAC name of 6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one (CID 87908695) is 6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one.
What is the SMILES notation for 6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one?
The canonical SMILES for 6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one is CC1=C(C(C)c2c(F)cccc2F)NC(S)NC1=O.
What is the InChIKey of 6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one?
The InChIKey is LNIFDJVJFHKDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2OS/c1-6(10-8(14)4-3-5-9(10)15)11-7(2)12(18)17-13(19)16-11/h3-6,13,16,19H,1-2H3,(H,17,18).
What are the key properties of 6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one?
6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one has a molecular weight of 284.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one is sourced from PubChem (CID 87908695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).