2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide

C19H18F3N3O2S — CID 136982841

IUPAC2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide
SMILESO=C(NC1(c2ccc(SC(F)(F)F)cc2)CCC1)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)28-13-6-4-12(5-7-13)18(8-1-9-18)25-17(27)14-10-15(26)24-16(23-14)11-2-3-11/h4-7,10-11H,1-3,8-9H2,(H,25,27)(H,23,24,26)
InChIKeyVPIDIJBFVUUZDK-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.07
Rot. Bonds5

About 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide

2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide (PubChem CID 136982841) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide
PubChem CID136982841
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide
SMILESO=C(NC1(c2ccc(SC(F)(F)F)cc2)CCC1)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)28-13-6-4-12(5-7-13)18(8-1-9-18)25-17(27)14-10-15(26)24-16(23-14)11-2-3-11/h4-7,10-11H,1-3,8-9H2,(H,25,27)(H,23,24,26)
InChIKeyVPIDIJBFVUUZDK-UHFFFAOYSA-N
XLogP4.07
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide
CID 136950372
6-oxo-2-phenyl-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982545
2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982566
6-oxo-2-phenyl-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide
CID 136982568
2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-lambda6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 136982569
2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-lambda6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982570
2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982575
2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982594
[4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite
CID 136982595
2-cyclopropyl-N-[(R)-cyclopropyl-[4-(pentafluoro-lambda6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982606
2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982642
2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982647

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide (CID 136982841) is 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide is O=C(NC1(c2ccc(SC(F)(F)F)cc2)CCC1)c1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is VPIDIJBFVUUZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c20-19(21,22)28-13-6-4-12(5-7-13)18(8-1-9-18)25-17(27)14-10-15(26)24-16(23-14)11-2-3-11/h4-7,10-11H,1-3,8-9H2,(H,25,27)(H,23,24,26).
What are the key properties of 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide?
2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 409.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).