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

C20H16F3N3O2S — CID 136982545

IUPAC6-oxo-2-phenyl-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O2S/c1-12(13-7-9-15(10-8-13)29-20(21,22)23)24-19(28)16-11-17(27)26-18(25-16)14-5-3-2-4-6-14/h2-12H,1H3,(H,24,28)(H,25,26,27)/t12-/m1/s1
InChIKeyRXDXRMNTZUGXLK-GFCCVEGCSA-N
MW419.43 g/mol
LogP4.54
Rot. Bonds5

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

6-oxo-2-phenyl-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (PubChem CID 136982545) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is 6-oxo-2-phenyl-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-oxo-2-phenyl-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
PubChem CID136982545
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC Name6-oxo-2-phenyl-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O2S/c1-12(13-7-9-15(10-8-13)29-20(21,22)23)24-19(28)16-11-17(27)26-18(25-16)14-5-3-2-4-6-14/h2-12H,1H3,(H,24,28)(H,25,26,27)/t12-/m1/s1
InChIKeyRXDXRMNTZUGXLK-GFCCVEGCSA-N
XLogP4.54
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.54
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-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 6-oxo-2-phenyl-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (CID 136982545) is 6-oxo-2-phenyl-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 6-oxo-2-phenyl-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 6-oxo-2-phenyl-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is C[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 6-oxo-2-phenyl-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is RXDXRMNTZUGXLK-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c1-12(13-7-9-15(10-8-13)29-20(21,22)23)24-19(28)16-11-17(27)26-18(25-16)14-5-3-2-4-6-14/h2-12H,1H3,(H,24,28)(H,25,26,27)/t12-/m1/s1.
What are the key properties of 6-oxo-2-phenyl-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
6-oxo-2-phenyl-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 419.43 g/mol, XLogP of 4.54, 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-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).