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

C21H18F3N3O2S — CID 136982568

IUPAC6-oxo-2-phenyl-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide
SMILESCC(C)(NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O2S/c1-20(2,14-8-10-15(11-9-14)30-21(22,23)24)27-19(29)16-12-17(28)26-18(25-16)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,27,29)(H,25,26,28)
InChIKeyDGOUIZZTAUTWBZ-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.71
Rot. Bonds5

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

6-oxo-2-phenyl-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide (PubChem CID 136982568) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 6-oxo-2-phenyl-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-oxo-2-phenyl-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide
PubChem CID136982568
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name6-oxo-2-phenyl-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide
SMILESCC(C)(NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O2S/c1-20(2,14-8-10-15(11-9-14)30-21(22,23)24)27-19(29)16-12-17(28)26-18(25-16)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,27,29)(H,25,26,28)
InChIKeyDGOUIZZTAUTWBZ-UHFFFAOYSA-N
XLogP4.71
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-phenyl-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 6-oxo-2-phenyl-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide (CID 136982568) is 6-oxo-2-phenyl-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 6-oxo-2-phenyl-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 6-oxo-2-phenyl-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide is CC(C)(NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 6-oxo-2-phenyl-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide?
The InChIKey is DGOUIZZTAUTWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-20(2,14-8-10-15(11-9-14)30-21(22,23)24)27-19(29)16-12-17(28)26-18(25-16)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,27,29)(H,25,26,28).
What are the key properties of 6-oxo-2-phenyl-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide?
6-oxo-2-phenyl-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-phenyl-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).