2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one

C15H16F2N2OS — CID 135402750

IUPAC2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
InChIInChI=1S/C15H16F2N2OS/c1-3-9(2)21-15-18-10(8-14(20)19-15)7-11-12(16)5-4-6-13(11)17/h4-6,8-9H,3,7H2,1-2H3,(H,18,19,20)
InChIKeyJZEXVASPUCGEGB-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.53
Rot. Bonds5

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

2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135402750) has the molecular formula C15H16F2N2OS and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135402750
Molecular FormulaC15H16F2N2OS
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
InChIInChI=1S/C15H16F2N2OS/c1-3-9(2)21-15-18-10(8-14(20)19-15)7-11-12(16)5-4-6-13(11)17/h4-6,8-9H,3,7H2,1-2H3,(H,18,19,20)
InChIKeyJZEXVASPUCGEGB-UHFFFAOYSA-N
XLogP3.53
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135402777
4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 135402792
2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402751
4-[(2,6-difluorophenyl)methyl]-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 135846075
2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one
CID 136624358
2-[2-fluoro-6-(1-hydroxyethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136668293
4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135846077
4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135561627
2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135882385
N-(2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684441
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 135561611
2-[2-fluoro-6-(methylaminomethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136730596

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one (CID 135402750) is 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2c(F)cccc2F)cc(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is JZEXVASPUCGEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2OS/c1-3-9(2)21-15-18-10(8-14(20)19-15)7-11-12(16)5-4-6-13(11)17/h4-6,8-9H,3,7H2,1-2H3,(H,18,19,20).
What are the key properties of 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 310.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135402750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).