N-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide

C13H11F6N3O2S — CID 144874383

IUPACN-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc(S(F)(F)(F)(F)F)cc2F)cc(=O)[nH]1
InChIInChI=1S/C13H11F6N3O2S/c1-7-21-11(5-12(23)22-7)13(24)20-6-8-2-3-9(4-10(8)14)25(15,16,17,18)19/h2-5H,6H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyGTLOKNPGYJRDGZ-UHFFFAOYSA-N
MW387.31 g/mol
LogP3.80
Rot. Bonds4

About N-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide

N-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 144874383) has the molecular formula C13H11F6N3O2S and a molecular weight of 387.31 g/mol. Its IUPAC name is N-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID144874383
Molecular FormulaC13H11F6N3O2S
Molecular Weight387.31 g/mol
Exact Mass387.05
IUPAC NameN-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc(S(F)(F)(F)(F)F)cc2F)cc(=O)[nH]1
InChIInChI=1S/C13H11F6N3O2S/c1-7-21-11(5-12(23)22-7)13(24)20-6-8-2-3-9(4-10(8)14)25(15,16,17,18)19/h2-5H,6H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyGTLOKNPGYJRDGZ-UHFFFAOYSA-N
XLogP3.80
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 144874330
2-methyl-6-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-4-carboxamide
CID 144874262
N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 135963071
N-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834550
N-[[(1R,5S)-8-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 154876474
N-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982541
N-[(2,4-difluorophenyl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 87051416
2-amino-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-6-propan-2-ylpyrimidine-4-carboxamide
CID 137214508
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide
CID 63359290
N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137102401
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 135956419
N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 136849754

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide (CID 144874383) is N-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide is Cc1nc(C(=O)NCc2ccc(S(F)(F)(F)(F)F)cc2F)cc(=O)[nH]1.
What is the InChIKey of N-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is GTLOKNPGYJRDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6N3O2S/c1-7-21-11(5-12(23)22-7)13(24)20-6-8-2-3-9(4-10(8)14)25(15,16,17,18)19/h2-5H,6H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of N-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
N-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 387.31 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 144874383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).