2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide

C13H20FN3O2S — CID 146108897

IUPAC2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide
SMILESCCCCC(C)(F)C(=O)NCc1cc(=O)[nH]c(SC)n1
InChIInChI=1S/C13H20FN3O2S/c1-4-5-6-13(2,14)11(19)15-8-9-7-10(18)17-12(16-9)20-3/h7H,4-6,8H2,1-3H3,(H,15,19)(H,16,17,18)
InChIKeyVTBRENIIUSDRIG-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.03
Rot. Bonds7

About 2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide

2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide (PubChem CID 146108897) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide.

Molecular Properties

Compound Name2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide
PubChem CID146108897
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide
SMILESCCCCC(C)(F)C(=O)NCc1cc(=O)[nH]c(SC)n1
InChIInChI=1S/C13H20FN3O2S/c1-4-5-6-13(2,14)11(19)15-8-9-7-10(18)17-12(16-9)20-3/h7H,4-6,8H2,1-3H3,(H,15,19)(H,16,17,18)
InChIKeyVTBRENIIUSDRIG-UHFFFAOYSA-N
XLogP2.03
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one
CID 137079394
4-(aminomethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135934367
1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea
CID 136558674
4-heptadec-8-enyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137178356
2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide
CID 167948683
4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135402777
3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 136923233
4-(2-cyclopentylethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137025477
CID 70357325
CID 70357325
pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 136684668
2-tert-butyl-4-(methylaminomethyl)-1H-pyrimidin-6-one
CID 135978262
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide?
The IUPAC name of 2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide (CID 146108897) is 2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide.
What is the SMILES notation for 2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide?
The canonical SMILES for 2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide is CCCCC(C)(F)C(=O)NCc1cc(=O)[nH]c(SC)n1.
What is the InChIKey of 2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide?
The InChIKey is VTBRENIIUSDRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-4-5-6-13(2,14)11(19)15-8-9-7-10(18)17-12(16-9)20-3/h7H,4-6,8H2,1-3H3,(H,15,19)(H,16,17,18).
What are the key properties of 2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide?
2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide has a molecular weight of 301.39 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide is sourced from PubChem (CID 146108897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).