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

C18H12F4N2OS — CID 135429689

IUPAC4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(Sc2ccc(F)cc2F)[nH]c1=O
InChIInChI=1S/C18H12F4N2OS/c1-9-15(8-11-12(20)3-2-4-13(11)21)23-18(24-17(9)25)26-16-6-5-10(19)7-14(16)22/h2-7H,8H2,1H3,(H,23,24,25)
InChIKeyKUFNFQHBXOOMBQ-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.38
Rot. Bonds4

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

4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 135429689) has the molecular formula C18H12F4N2OS and a molecular weight of 380.37 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one
PubChem CID135429689
Molecular FormulaC18H12F4N2OS
Molecular Weight380.37 g/mol
Exact Mass380.06
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(Sc2ccc(F)cc2F)[nH]c1=O
InChIInChI=1S/C18H12F4N2OS/c1-9-15(8-11-12(20)3-2-4-13(11)21)23-18(24-17(9)25)26-16-6-5-10(19)7-14(16)22/h2-7H,8H2,1H3,(H,23,24,25)
InChIKeyKUFNFQHBXOOMBQ-UHFFFAOYSA-N
XLogP4.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
2-(Cyclopentylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402743
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(2-methylbenzylthio)pyrimidin-4(3H)-one
CID 136086743
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one (CID 135429689) is 4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one is Cc1c(Cc2c(F)cccc2F)nc(Sc2ccc(F)cc2F)[nH]c1=O.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is KUFNFQHBXOOMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2OS/c1-9-15(8-11-12(20)3-2-4-13(11)21)23-18(24-17(9)25)26-16-6-5-10(19)7-14(16)22/h2-7H,8H2,1H3,(H,23,24,25).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 380.37 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135429689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).