2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide

C18H17F4N3O2S — CID 136983002

IUPAC2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)(NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C18H17F4N3O2S/c1-17(2,10-5-6-13(11(19)7-10)28-18(20,21)22)25-16(27)12-8-14(26)24-15(23-12)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyCMEXQMVTWUKBGL-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.06
Rot. Bonds5

About 2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide

2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136983002) has the molecular formula C18H17F4N3O2S and a molecular weight of 415.41 g/mol. Its IUPAC name is 2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136983002
Molecular FormulaC18H17F4N3O2S
Molecular Weight415.41 g/mol
Exact Mass415.10
IUPAC Name2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)(NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C18H17F4N3O2S/c1-17(2,10-5-6-13(11(19)7-10)28-18(20,21)22)25-16(27)12-8-14(26)24-15(23-12)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyCMEXQMVTWUKBGL-UHFFFAOYSA-N
XLogP4.06
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 136983002) is 2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide is CC(C)(NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)c(F)c1.
What is the InChIKey of 2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is CMEXQMVTWUKBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O2S/c1-17(2,10-5-6-13(11(19)7-10)28-18(20,21)22)25-16(27)12-8-14(26)24-15(23-12)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 415.41 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136983002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).