2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide

C17H18F5N3O2S — CID 136982569

IUPAC2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C17H18F5N3O2S/c1-2-13(10-5-7-12(8-6-10)28(18,19,20,21)22)24-17(27)14-9-15(26)25-16(23-14)11-3-4-11/h5-9,11,13H,2-4H2,1H3,(H,24,27)(H,23,25,26)/t13-/m1/s1
InChIKeySUGWNBHDGSVVEF-CYBMUJFWSA-N
MW423.41 g/mol
LogP5.19
Rot. Bonds6

About 2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide

2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide (PubChem CID 136982569) has the molecular formula C17H18F5N3O2S and a molecular weight of 423.41 g/mol. Its IUPAC name is 2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide
PubChem CID136982569
Molecular FormulaC17H18F5N3O2S
Molecular Weight423.41 g/mol
Exact Mass423.10
IUPAC Name2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C17H18F5N3O2S/c1-2-13(10-5-7-12(8-6-10)28(18,19,20,21)22)24-17(27)14-9-15(26)25-16(23-14)11-3-4-11/h5-9,11,13H,2-4H2,1H3,(H,24,27)(H,23,25,26)/t13-/m1/s1
InChIKeySUGWNBHDGSVVEF-CYBMUJFWSA-N
XLogP5.19
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide (CID 136982569) is 2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide is CC[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is SUGWNBHDGSVVEF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18F5N3O2S/c1-2-13(10-5-7-12(8-6-10)28(18,19,20,21)22)24-17(27)14-9-15(26)25-16(23-14)11-3-4-11/h5-9,11,13H,2-4H2,1H3,(H,24,27)(H,23,25,26)/t13-/m1/s1.
What are the key properties of 2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide?
2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 423.41 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).