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

C22H22F2N2OS — CID 135446020

IUPAC4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SCc2ccc(C(C)C)cc2)[nH]c1=O
InChIInChI=1S/C22H22F2N2OS/c1-13(2)16-9-7-15(8-10-16)12-28-22-25-20(14(3)21(27)26-22)11-17-18(23)5-4-6-19(17)24/h4-10,13H,11-12H2,1-3H3,(H,25,26,27)
InChIKeyAMLDRAQOQUNEOJ-UHFFFAOYSA-N
MW400.49 g/mol
LogP5.36
Rot. Bonds6

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

4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135446020) has the molecular formula C22H22F2N2OS and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135446020
Molecular FormulaC22H22F2N2OS
Molecular Weight400.49 g/mol
Exact Mass400.14
IUPAC Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SCc2ccc(C(C)C)cc2)[nH]c1=O
InChIInChI=1S/C22H22F2N2OS/c1-13(2)16-9-7-15(8-10-16)12-28-22-25-20(14(3)21(27)26-22)11-17-18(23)5-4-6-19(17)24/h4-10,13H,11-12H2,1-3H3,(H,25,26,27)
InChIKeyAMLDRAQOQUNEOJ-UHFFFAOYSA-N
XLogP5.36
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135465416
4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 135949010
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135871352
4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 137205984
2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 705087
4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
CID 155517816
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 135846108
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(N-methylanilino)-1H-pyrimidin-6-one
CID 135846106
4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465420
4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 135948998
4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one
CID 137235349

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135446020) is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is Cc1c(Cc2c(F)cccc2F)nc(SCc2ccc(C(C)C)cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is AMLDRAQOQUNEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2OS/c1-13(2)16-9-7-15(8-10-16)12-28-22-25-20(14(3)21(27)26-22)11-17-18(23)5-4-6-19(17)24/h4-10,13H,11-12H2,1-3H3,(H,25,26,27).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 400.49 g/mol, XLogP of 5.36, 6 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]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135446020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).